Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction

Wood, I.G.; Vočadlo, L.; Knight, K.S.; Dobson, D.P.; Marshall, W.G.; Price, G.D.; Brodholt, J.

doi:10.1107/S0021889803024695

Thermal expansion and crystal structure of cementite, Fe₃C, between 4 and 600 K determined by time-of-flight neutron powder diffraction

I. G. Wood, L. Vočadlo, K. S. Knight, D. P. Dobson, W. G. Marshall, G. D. Price and J. Brodholt

The cementite phase of Fe₃C has been studied by high-resolution neutron powder diffraction at 4.2 K and at 20 K intervals between 20 and 600 K. The crystal structure remains orthorhombic (Pnma) throughout, with the fractional coordinates of all atoms varying only slightly (the magnetic structure of the ferromagnetic phase could not be determined). The ferromagnetic phase transition, with T_c ≃ 480 K, greatly affects the thermal expansion coefficient of the material. The average volumetric coefficient of thermal expansion above T_c was found to be 4.1 (1) × 10⁻⁵ K⁻¹; below T_c it is considerably lower (< 1.8 × 10⁻⁵ K⁻¹) and varies greatly with temperature. The behaviour of the volume over the full temperature range of the experiment may be modelled by a third-order Grüneisen approximation to the zero-pressure equation of state, combined with a magnetostrictive correction based on mean-field theory.

Keywords: cementite; thermal expansion; time-of-flight neutron diffraction; phase transitions; ferromagnetism; paramagnetism.

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Supporting information

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889803024695/ks0206sup1.cif
Contains datablocks G23753_publ, G23754_publ, G23755_publ, G23756_publ, G23757_publ, G23758_publ, G23759_publ, G23760_publ, G23761_publ, G23762_publ, G23763_publ, G23764_publ, G23765_publ, G23766_publ, G23767_publ, G23768_publ, G23769_publ, G23770_publ, G23771_publ, G23772_publ, G23773_publ, G23774_publ, G23775_publ, G23776_publ, G23777_publ, G23778_publ, G23779_publ, G23780_publ, G23781_publ, G23782_publ, G23783_publ, G23753_phase_1, G23754_phase_1, G23755_phase_1, G23756_phase_1, G23757_phase_1, G23758_phase_1, G23759_phase_1, G23760_phase_1, G23761_phase_1, G23762_phase_1, G23763_phase_1, G23764_phase_1, G23765_phase_1, G23766_phase_1, G23767_phase_1, G23768_phase_1, G23769_phase_1, G23770_phase_1, G23771_phase_1, G23772_phase_1, G23773_phase_1, G23774_phase_1, G23775_phase_1, G23776_phase_1, G23777_phase_1, G23778_phase_1, G23779_phase_1, G23780_phase_1, G23781_phase_1, G23782_phase_1, G23783_phase_1, G23753_p_01, G23754_p_01, G23755_p_01, G23756_p_01, G23757_p_01, G23758_p_01, G23759_p_01, G23760_p_01, G23761_p_01, G23762_p_01, G23763_p_01, G23764_p_01, G23765_p_01, G23766_p_01, G23767_p_01, G23768_p_01, G23769_p_01, G23770_p_01, G23771_p_01, G23772_p_01, G23773_p_01, G23774_p_01, G23775_p_01, G23776_p_01, G23777_p_01, G23778_p_01, G23779_p_01, G23780_p_01, G23781_p_01, G23782_p_01, G23783_p_01, G23753_overall, G23754_overall, G23755_overall, G23756_overall, G23757_overall, G23758_overall, G23759_overall, G23760_overall, G23761_overall, G23762_overall, G23763_overall, G23764_overall, G23765_overall, G23766_overall, G23767_overall, G23768_overall, G23769_overall, G23770_overall, G23771_overall, G23772_overall, G23773_overall, G23774_overall, G23775_overall, G23776_overall, G23777_overall, G23778_overall, G23779_overall, G23780_overall, G23781_overall, G23782_overall, G23783_overall

Zip compressed file https://doi.org/10.1107/S0021889803024695/ks0206sup2.zip
Supplementary material

Computing details top

Figures top

(G23753_phase_1) top

Crystal data top

CFe₃	c = 4.51400 (12) Å
M_r = 179.55	V = 154.62 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08493 (14) Å	? radiation, λ = ? Å
b = 6.73631 (18) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 175.29 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 3.098	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 1.20689 2: 0.440002 3: 5.316780E-02 4: 0.112009 5: 5.520460E-02 6: 7.480980E-02 7: 2.525280E-02 8: 3.253050E-02 9: 1.784050E-0210: 3.548830E-02
? data points

Crystal data top

CFe₃	c = 4.51400 (12) Å
M_r = 179.55	V = 154.62 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08493 (14) Å	? radiation, λ = ? Å
b = 6.73631 (18) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 3.098

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18406	0.05714	0.33293	0.01411*
Fe2	0.03362	0.25	0.84089	0.01411*
C	0.89417	0.25	0.45033	0.04062*

(G23754_phase_1) top

Crystal data top

CFe₃	c = 4.51431 (13) Å
M_r = 179.55	V = 154.64 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08524 (17) Å	? radiation, λ = ? Å
b = 6.7362 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 176.98 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 2.016	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.788042 2: 0.288895 3: 3.921320E-02 4: 7.989530E-02 5: 3.995750E-02 6: 5.422740E-02 7: 1.668570E-02 8: 2.572370E-02 9: 1.742260E-0210: 3.147860E-02
? data points

Crystal data top

CFe₃	c = 4.51431 (13) Å
M_r = 179.55	V = 154.64 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08524 (17) Å	? radiation, λ = ? Å
b = 6.7362 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 2.016

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18437	0.05649	0.33206	0.01265*
Fe2	0.03315	0.25	0.84105	0.01265*
C	0.89372	0.25	0.44944	0.03775*

(G23755_phase_1) top

Crystal data top

CFe₃	c = 4.51394 (13) Å
M_r = 179.55	V = 154.62 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08475 (16) Å	? radiation, λ = ? Å
b = 6.7367 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 175.38 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.932	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.764194 2: 0.282536 3: 4.006300E-02 4: 7.735060E-02 5: 3.770430E-02 6: 5.419920E-02 7: 1.601330E-02 8: 2.705380E-02 9: 1.134640E-0210: 2.730000E-02
? data points

Crystal data top

CFe₃	c = 4.51394 (13) Å
M_r = 179.55	V = 154.62 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08475 (16) Å	? radiation, λ = ? Å
b = 6.7367 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.932

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.1838	0.05672	0.33261	0.01684*
Fe2	0.03299	0.25	0.8407	0.01684*
C	0.89411	0.25	0.44997	0.0413*

(G23756_phase_1) top

Crystal data top

CFe₃	c = 4.51384 (13) Å
M_r = 179.55	V = 154.63 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08442 (16) Å	? radiation, λ = ? Å
b = 6.7376 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 173.95 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.904	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.797327 2: 0.286143 3: 3.243320E-02 4: 7.384300E-02 5: 3.963270E-02 6: 5.268250E-02 7: 1.449450E-02 8: 2.665520E-02 9: 1.756140E-0210: 2.987250E-02
? data points

Crystal data top

CFe₃	c = 4.51384 (13) Å
M_r = 179.55	V = 154.63 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08442 (16) Å	? radiation, λ = ? Å
b = 6.7376 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.904

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18358	0.05714	0.33218	0.01379*
Fe2	0.03352	0.25	0.84006	0.01379*
C	0.89442	0.25	0.44869	0.03956*

(G23757_phase_1) top

Crystal data top

CFe₃	c = 4.51363 (13) Å
M_r = 179.55	V = 154.64 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08429 (17) Å	? radiation, λ = ? Å
b = 6.7387 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 170.96 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.932	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.713489 2: 0.263564 3: 2.627510E-02 4: 6.920810E-02 5: 3.415950E-02 6: 5.181960E-02 7: 1.569210E-02 8: 2.774870E-02 9: 1.766010E-0210: 2.943130E-02
? data points

Crystal data top

CFe₃	c = 4.51363 (13) Å
M_r = 179.55	V = 154.64 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08429 (17) Å	? radiation, λ = ? Å
b = 6.7387 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.932

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18419	0.05669	0.3322	0.01327*
Fe2	0.03358	0.25	0.84097	0.01327*
C	0.89244	0.25	0.44898	0.03751*

(G23758_phase_1) top

Crystal data top

CFe₃	c = 4.51364 (13) Å
M_r = 179.55	V = 154.68 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08412 (16) Å	? radiation, λ = ? Å
b = 6.7404 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 176.20 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.850	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.751457 2: 0.271192 3: 3.465310E-02 4: 7.138110E-02 5: 3.984460E-02 6: 5.269920E-02 7: 1.901890E-02 8: 2.459550E-02 9: 1.395390E-0210: 2.474800E-02
? data points

Crystal data top

CFe₃	c = 4.51364 (13) Å
M_r = 179.55	V = 154.68 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08412 (16) Å	? radiation, λ = ? Å
b = 6.7404 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.850

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18353	0.05786	0.33368	0.01291*
Fe2	0.03387	0.25	0.83812	0.01291*
C	0.89501	0.25	0.44854	0.03614*

(G23759_phase_1) top

Crystal data top

CFe₃	c = 4.51359 (13) Å
M_r = 179.55	V = 154.70 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08394 (17) Å	? radiation, λ = ? Å
b = 6.7418 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 176.19 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.932	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.642230 2: 0.228871 3: 2.123810E-02 4: 5.536010E-02 5: 2.557580E-02 6: 3.949560E-02 7: 9.889160E-03 8: 1.914000E-02 9: 1.037740E-0210: 2.375330E-02
? data points

Crystal data top

CFe₃	c = 4.51359 (13) Å
M_r = 179.55	V = 154.70 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08394 (17) Å	? radiation, λ = ? Å
b = 6.7418 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.932

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18366	0.05749	0.33305	0.01425*
Fe2	0.03419	0.25	0.83863	0.01425*
C	0.89473	0.25	0.44844	0.03804*

(G23760_phase_1) top

Crystal data top

CFe₃	c = 4.51368 (13) Å
M_r = 179.55	V = 154.74 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08396 (16) Å	? radiation, λ = ? Å
b = 6.7433 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 174.39 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.877	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.754895 2: 0.278191 3: 2.976570E-02 4: 7.106550E-02 5: 2.995170E-02 6: 4.568530E-02 7: 1.133840E-02 8: 2.071980E-02 9: 8.252160E-0310: 2.398410E-02
? data points

Crystal data top

CFe₃	c = 4.51368 (13) Å
M_r = 179.55	V = 154.74 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08396 (16) Å	? radiation, λ = ? Å
b = 6.7433 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.877

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18428	0.05771	0.33277	0.01318*
Fe2	0.03415	0.25	0.84029	0.01318*
C	0.89539	0.25	0.44953	0.03787*

(G23761_phase_1) top

Crystal data top

CFe₃	c = 4.51394 (13) Å
M_r = 179.55	V = 154.80 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08416 (17) Å	? radiation, λ = ? Å
b = 6.7453 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 182.81 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.877	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.823858 2: 0.306018 3: 4.747980E-02 4: 7.967720E-02 5: 4.197800E-02 6: 5.157080E-02 7: 2.046530E-02 8: 2.354470E-02 9: 1.520090E-0210: 2.689790E-02
? data points

Crystal data top

CFe₃	c = 4.51394 (13) Å
M_r = 179.55	V = 154.80 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08416 (17) Å	? radiation, λ = ? Å
b = 6.7453 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.877

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18404	0.05813	0.33325	0.01361*
Fe2	0.03437	0.25	0.8393	0.01361*
C	0.89606	0.25	0.4479	0.03898*

(G23762_phase_1) top

Crystal data top

CFe₃	c = 4.51405 (13) Å
M_r = 179.55	V = 154.84 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08400 (17) Å	? radiation, λ = ? Å
b = 6.7469 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 171.85 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.877	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.777826 2: 0.287003 3: 3.108630E-02 4: 7.214370E-02 5: 3.434570E-02 6: 5.036600E-02 7: 1.416940E-02 8: 1.984590E-02 9: 6.013870E-0310: 2.127760E-02
? data points

Crystal data top

CFe₃	c = 4.51405 (13) Å
M_r = 179.55	V = 154.84 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08400 (17) Å	? radiation, λ = ? Å
b = 6.7469 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.877

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18402	0.05757	0.33251	0.01399*
Fe2	0.03435	0.25	0.83941	0.01399*
C	0.89631	0.25	0.44959	0.03896*

(G23763_phase_1) top

Crystal data top

CFe₃	c = 4.51457 (13) Å
M_r = 179.55	V = 154.89 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08411 (16) Å	? radiation, λ = ? Å
b = 6.7483 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 172.30 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.823	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.746849 2: 0.272500 3: 3.108140E-02 4: 6.297900E-02 5: 3.257380E-02 6: 4.120250E-02 7: 1.163510E-02 8: 1.949800E-02 9: 9.626860E-0310: 2.222720E-02
? data points

Crystal data top

CFe₃	c = 4.51457 (13) Å
M_r = 179.55	V = 154.89 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08411 (16) Å	? radiation, λ = ? Å
b = 6.7483 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.823

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18444	0.05742	0.33191	0.01502*
Fe2	0.03445	0.25	0.83899	0.01502*
C	0.89572	0.25	0.44877	0.03826*

(G23764_phase_1) top

Crystal data top

CFe₃	c = 4.51509 (13) Å
M_r = 179.55	V = 154.95 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08426 (17) Å	? radiation, λ = ? Å
b = 6.7498 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 175.52 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.823	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.774582 2: 0.281160 3: 3.262900E-02 4: 6.856000E-02 5: 3.399690E-02 6: 4.670990E-02 7: 1.456060E-02 8: 1.952420E-02 9: 8.646130E-0310: 2.221010E-02
? data points

Crystal data top

CFe₃	c = 4.51509 (13) Å
M_r = 179.55	V = 154.95 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08426 (17) Å	? radiation, λ = ? Å
b = 6.7498 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.823

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18424	0.05787	0.33225	0.0159*
Fe2	0.0341	0.25	0.8405	0.0159*
C	0.8949	0.25	0.44928	0.0379*

(G23765_phase_1) top

Crystal data top

CFe₃	c = 4.51556 (13) Å
M_r = 179.55	V = 155.00 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08430 (17) Å	? radiation, λ = ? Å
b = 6.7513 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 181.66 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.796	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.835906 2: 0.315320 3: 4.387510E-02 4: 8.014730E-02 5: 3.917580E-02 6: 5.903910E-02 7: 2.342950E-02 8: 2.578150E-02 9: 1.148960E-0210: 2.660190E-02
? data points

Crystal data top

CFe₃	c = 4.51556 (13) Å
M_r = 179.55	V = 155.00 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08430 (17) Å	? radiation, λ = ? Å
b = 6.7513 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.796

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18426	0.05835	0.33224	0.01678*
Fe2	0.03432	0.25	0.83882	0.01678*
C	0.89589	0.25	0.44941	0.03414*

(G23766_phase_1) top

Crystal data top

CFe₃	c = 4.51621 (13) Å
M_r = 179.55	V = 155.06 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08420 (17) Å	? radiation, λ = ? Å
b = 6.7530 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 169.70 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.796	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.880706 2: 0.325054 3: 3.660400E-02 4: 7.639780E-02 5: 4.093150E-02 6: 5.094220E-02 7: 1.742350E-02 8: 2.309340E-02 9: 1.116230E-0210: 2.588190E-02
? data points

Crystal data top

CFe₃	c = 4.51621 (13) Å
M_r = 179.55	V = 155.06 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08420 (17) Å	? radiation, λ = ? Å
b = 6.7530 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.796

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18436	0.05853	0.33246	0.01393*
Fe2	0.03478	0.25	0.83884	0.01393*
C	0.89821	0.25	0.44908	0.03233*

(G23767_phase_1) top

Crystal data top

CFe₃	c = 4.51650 (13) Å
M_r = 179.55	V = 155.10 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08398 (16) Å	? radiation, λ = ? Å
b = 6.7547 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 164.74 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.796	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.904582 2: 0.333380 3: 3.532310E-02 4: 7.744700E-02 5: 3.679130E-02 6: 5.055400E-02 7: 1.097900E-02 8: 2.270610E-02 9: 1.026590E-0210: 2.734710E-02
? data points

Crystal data top

CFe₃	c = 4.51650 (13) Å
M_r = 179.55	V = 155.10 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08398 (16) Å	? radiation, λ = ? Å
b = 6.7547 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.796

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18433	0.05895	0.33361	0.01486*
Fe2	0.03489	0.25	0.83777	0.01486*
C	0.8979	0.25	0.44741	0.033*

(G23768_phase_1) top

Crystal data top

CFe₃	c = 4.51728 (13) Å
M_r = 179.55	V = 155.15 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08395 (17) Å	? radiation, λ = ? Å
b = 6.7558 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 173.94 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.742	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.819511 2: 0.311505 3: 3.775610E-02 4: 7.869740E-02 5: 4.303450E-02 6: 5.495250E-02 7: 1.952470E-02 8: 2.293580E-02 9: 1.397150E-0210: 2.585900E-02
? data points

Crystal data top

CFe₃	c = 4.51728 (13) Å
M_r = 179.55	V = 155.15 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08395 (17) Å	? radiation, λ = ? Å
b = 6.7558 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.742

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18459	0.05938	0.33402	0.01238*
Fe2	0.0346	0.25	0.83775	0.01238*
C	0.89836	0.25	0.44669	0.02878*

(G23769_phase_1) top

Crystal data top

CFe₃	c = 4.51789 (13) Å
M_r = 179.55	V = 155.20 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08369 (16) Å	? radiation, λ = ? Å
b = 6.7574 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 168.38 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.742	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.882854 2: 0.341761 3: 5.110620E-02 4: 8.978470E-02 5: 5.391980E-02 6: 6.247350E-02 7: 2.622940E-02 8: 3.272360E-02 9: 1.736380E-0210: 2.861600E-02
? data points

Crystal data top

CFe₃	c = 4.51789 (13) Å
M_r = 179.55	V = 155.20 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08369 (16) Å	? radiation, λ = ? Å
b = 6.7574 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.742

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18448	0.05836	0.33299	0.01438*
Fe2	0.03466	0.25	0.83725	0.01438*
C	0.89737	0.25	0.45022	0.0284*

(G23770_phase_1) top

Crystal data top

CFe₃	c = 4.51839 (14) Å
M_r = 179.55	V = 155.25 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08370 (17) Å	? radiation, λ = ? Å
b = 6.7589 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 173.91 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.716	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.886206 2: 0.341589 3: 4.439820E-02 4: 8.623050E-02 5: 4.641650E-02 6: 6.029300E-02 7: 2.216790E-02 8: 3.006330E-02 9: 1.642940E-0210: 2.916190E-02
? data points

Crystal data top

CFe₃	c = 4.51839 (14) Å
M_r = 179.55	V = 155.25 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08370 (17) Å	? radiation, λ = ? Å
b = 6.7589 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.716

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18444	0.05924	0.33429	0.01576*
Fe2	0.03445	0.25	0.83616	0.01576*
C	0.89822	0.25	0.44879	0.02849*

(G23771_phase_1) top

Crystal data top

CFe₃	c = 4.51926 (13) Å
M_r = 179.55	V = 155.30 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08334 (16) Å	? radiation, λ = ? Å
b = 6.7599 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 165.75 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.690	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.801792 2: 0.310219 3: 4.171600E-02 4: 7.455340E-02 5: 4.072720E-02 6: 4.749690E-02 7: 1.641290E-02 8: 2.067950E-02 9: 1.253920E-0210: 2.200670E-02
? data points

Crystal data top

CFe₃	c = 4.51926 (13) Å
M_r = 179.55	V = 155.30 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08334 (16) Å	? radiation, λ = ? Å
b = 6.7599 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.690

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18551	0.05927	0.33307	0.01421*
Fe2	0.03535	0.25	0.83681	0.01421*
C	0.90079	0.25	0.44832	0.02274*

(G23772_phase_1) top

Crystal data top

CFe₃	c = 4.51937 (14) Å
M_r = 179.55	V = 155.33 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08324 (17) Å	? radiation, λ = ? Å
b = 6.7615 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 168.16 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.638	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.793163 2: 0.301663 3: 4.420650E-02 4: 7.403810E-02 5: 3.939640E-02 6: 4.524750E-02 7: 1.492870E-02 8: 2.300070E-02 9: 1.147100E-0210: 2.522560E-02
? data points

Crystal data top

CFe₃	c = 4.51937 (14) Å
M_r = 179.55	V = 155.33 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08324 (17) Å	? radiation, λ = ? Å
b = 6.7615 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.638

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18453	0.05922	0.33474	0.01839*
Fe2	0.03497	0.25	0.83547	0.01839*
C	0.89973	0.25	0.44953	0.02628*

(G23773_phase_1) top

Crystal data top

CFe₃	c = 4.52013 (14) Å
M_r = 179.55	V = 155.36 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08247 (17) Å	? radiation, λ = ? Å
b = 6.7626 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 168.66 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.588	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.848446 2: 0.329049 3: 4.891320E-02 4: 7.947320E-02 5: 4.151020E-02 6: 5.052640E-02 7: 2.119970E-02 8: 2.631010E-02 9: 1.399730E-0210: 2.561470E-02
? data points

Crystal data top

CFe₃	c = 4.52013 (14) Å
M_r = 179.55	V = 155.36 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08247 (17) Å	? radiation, λ = ? Å
b = 6.7626 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.588

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18633	0.05869	0.33225	0.01564*
Fe2	0.03535	0.25	0.83776	0.01564*
C	0.89865	0.25	0.45041	0.02352*

(G23774_phase_1) top

Crystal data top

CFe₃	c = 4.52058 (14) Å
M_r = 179.55	V = 155.40 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08223 (17) Å	? radiation, λ = ? Å
b = 6.7638 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 166.12 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.664	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.802392 2: 0.304837 3: 4.018870E-02 4: 7.226570E-02 5: 4.117000E-02 6: 4.877890E-02 7: 1.804390E-02 8: 2.182860E-02 9: 1.422060E-0210: 2.172400E-02
? data points

Crystal data top

CFe₃	c = 4.52058 (14) Å
M_r = 179.55	V = 155.40 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08223 (17) Å	? radiation, λ = ? Å
b = 6.7638 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.664

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18619	0.05928	0.33281	0.01545*
Fe2	0.03523	0.25	0.8357	0.01545*
C	0.90162	0.25	0.44823	0.02087*

(G23775_phase_1) top

Crystal data top

CFe₃	c = 4.52039 (14) Å
M_r = 179.55	V = 155.40 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08134 (17) Å	? radiation, λ = ? Å
b = 6.7655 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 168.82 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.638	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.826182 2: 0.328263 3: 4.091850E-02 4: 7.590060E-02 5: 3.412540E-02 6: 4.991490E-02 7: 1.196890E-02 8: 2.597190E-02 9: 1.268440E-0210: 2.625470E-02
? data points

Crystal data top

CFe₃	c = 4.52039 (14) Å
M_r = 179.55	V = 155.40 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08134 (17) Å	? radiation, λ = ? Å
b = 6.7655 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.638

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18578	0.05933	0.33415	0.01649*
Fe2	0.03557	0.25	0.83385	0.01649*
C	0.90155	0.25	0.44952	0.01844*

(G23776_phase_1) top

Crystal data top

CFe₃	c = 4.52047 (14) Å
M_r = 179.55	V = 155.42 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08071 (17) Å	? radiation, λ = ? Å
b = 6.7670 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 169.52 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.638	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.842724 2: 0.331953 3: 4.107610E-02 4: 7.737960E-02 5: 3.875800E-02 6: 5.190020E-02 7: 1.748280E-02 8: 3.068740E-02 9: 1.822690E-0210: 2.826090E-02
? data points

Crystal data top

CFe₃	c = 4.52047 (14) Å
M_r = 179.55	V = 155.42 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08071 (17) Å	? radiation, λ = ? Å
b = 6.7670 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.638

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.1865	0.05947	0.33439	0.01584*
Fe2	0.03494	0.25	0.83438	0.01584*
C	0.90114	0.25	0.44881	0.01549*

(G23777_phase_1) top

Crystal data top

CFe₃	c = 4.52139 (14) Å
M_r = 179.55	V = 155.51 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08104 (17) Å	? radiation, λ = ? Å
b = 6.7689 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 163.36 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.664	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.829447 2: 0.327700 3: 4.116230E-02 4: 7.733440E-02 5: 3.726530E-02 6: 4.828800E-02 7: 1.635190E-02 8: 2.655310E-02 9: 1.470630E-0210: 2.614750E-02
? data points

Crystal data top

CFe₃	c = 4.52139 (14) Å
M_r = 179.55	V = 155.51 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08104 (17) Å	? radiation, λ = ? Å
b = 6.7689 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.664

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18741	0.059	0.33234	0.01527*
Fe2	0.03479	0.25	0.83607	0.01527*
C	0.9024	0.25	0.44897	0.01671*

(G23778_phase_1) top

Crystal data top

CFe₃	c = 4.52219 (14) Å
M_r = 179.55	V = 155.61 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08233 (17) Å	? radiation, λ = ? Å
b = 6.7704 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 161.03 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.716	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.847430 2: 0.333859 3: 3.869500E-02 4: 7.680490E-02 5: 3.474430E-02 6: 5.068310E-02 7: 1.535290E-02 8: 2.386540E-02 9: 1.071050E-0210: 2.358560E-02
? data points

Crystal data top

CFe₃	c = 4.52219 (14) Å
M_r = 179.55	V = 155.61 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08233 (17) Å	? radiation, λ = ? Å
b = 6.7704 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.716

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18863	0.05894	0.33214	0.01643*
Fe2	0.03542	0.25	0.83728	0.01643*
C	0.90207	0.25	0.44907	0.01539*

(G23779_phase_1) top

Crystal data top

CFe₃	c = 4.52326 (14) Å
M_r = 179.55	V = 155.74 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08326 (17) Å	? radiation, λ = ? Å
b = 6.7732 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 153.63 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.742	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.835670 2: 0.333770 3: 5.486270E-02 4: 8.428320E-02 5: 5.195640E-02 6: 5.497050E-02 7: 2.456920E-02 8: 3.207140E-02 9: 1.739170E-0210: 2.677100E-02
? data points

Crystal data top

CFe₃	c = 4.52326 (14) Å
M_r = 179.55	V = 155.74 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08326 (17) Å	? radiation, λ = ? Å
b = 6.7732 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.742

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18839	0.05877	0.33298	0.01626*
Fe2	0.03484	0.25	0.83503	0.01626*
C	0.90361	0.25	0.44852	0.01315*

(G23780_phase_1) top

Crystal data top

CFe₃	c = 4.52433 (13) Å
M_r = 179.55	V = 155.85 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08468 (16) Å	? radiation, λ = ? Å
b = 6.7749 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 148.75 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.690	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.797234 2: 0.325703 3: 5.255440E-02 4: 7.826540E-02 5: 4.367290E-02 6: 5.276760E-02 7: 2.306520E-02 8: 2.919360E-02 9: 1.504310E-0210: 2.599590E-02
? data points

Crystal data top

CFe₃	c = 4.52433 (13) Å
M_r = 179.55	V = 155.85 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08468 (16) Å	? radiation, λ = ? Å
b = 6.7749 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.690

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18829	0.05785	0.332	0.02014*
Fe2	0.03401	0.25	0.83545	0.02014*
C	0.90446	0.25	0.44907	0.01816*

(G23781_phase_1) top

Crystal data top

CFe₃	c = 4.52559 (13) Å
M_r = 179.55	V = 156.01 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08644 (16) Å	? radiation, λ = ? Å
b = 6.7772 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 149.65 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.769	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.815789 2: 0.316987 3: 3.615540E-02 4: 6.591430E-02 5: 3.107970E-02 6: 4.332250E-02 7: 1.566370E-02 8: 2.365060E-02 9: 7.943430E-0310: 2.424000E-02
? data points

Crystal data top

CFe₃	c = 4.52559 (13) Å
M_r = 179.55	V = 156.01 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08644 (16) Å	? radiation, λ = ? Å
b = 6.7772 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.769

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.18947	0.05846	0.33191	0.01928*
Fe2	0.03421	0.25	0.83517	0.01928*
C	0.90447	0.25	0.44799	0.01407*

(G23782_phase_1) top

Crystal data top

CFe₃	c = 4.52694 (13) Å
M_r = 179.55	V = 156.14 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08801 (16) Å	? radiation, λ = ? Å
b = 6.7791 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 142.70 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.823	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.842741 2: 0.340475 3: 5.120000E-02 4: 7.801630E-02 5: 4.068120E-02 6: 4.843270E-02 7: 2.075560E-02 8: 2.705770E-02 9: 1.239210E-0210: 2.444590E-02
? data points

Crystal data top

CFe₃	c = 4.52694 (13) Å
M_r = 179.55	V = 156.14 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08801 (16) Å	? radiation, λ = ? Å
b = 6.7791 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.823

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.19021	0.05728	0.33065	0.02173*
Fe2	0.03423	0.25	0.83881	0.02173*
C	0.90495	0.25	0.44902	0.01883*

(G23783_phase_1) top

Crystal data top

CFe₃	c = 4.52797 (13) Å
M_r = 179.55	V = 156.28 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08990 (16) Å	? radiation, λ = ? Å
b = 6.7810 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

Least-squares matrix: full	Profile function: TOF Profile function number 3 with 14 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1536 #2 (bet-0) = 0.023406 #3 (bet-1) = 0.007230 #4 (sig-0) = 0.0 #5 (sig-1) = 167.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 140.11 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_p =	36 parameters
R_wp =	0 restraints
R_exp =
χ² = 1.877	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.824132 2: 0.322867 3: 3.914310E-02 4: 6.407760E-02 5: 2.743820E-02 6: 3.975270E-02 7: 1.695480E-02 8: 2.018040E-02 9: 8.101910E-0310: 1.852380E-02
? data points

Crystal data top

CFe₃	c = 4.52797 (13) Å
M_r = 179.55	V = 156.28 Å³
Orthorhombic, Pnma	Z = 4
a = 5.08990 (16) Å	? radiation, λ = ? Å
b = 6.7810 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p =	? data points
R_wp =	36 parameters
R_exp =	0 restraints
χ² = 1.877

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe1	0.19054	0.05722	0.33137	0.02276*
Fe2	0.03453	0.25	0.83714	0.02276*
C	0.90599	0.25	0.44807	0.01633*

Experimental details

	(G23753_phase_1)	(G23754_phase_1)	(G23755_phase_1)	(G23756_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08493 (14), 6.73631 (18), 4.51400 (12)	5.08524 (17), 6.7362 (2), 4.51431 (13)	5.08475 (16), 6.7367 (2), 4.51394 (13)	5.08442 (16), 6.7376 (2), 4.51384 (13)
V (Å³)	154.62	154.64	154.62	154.63
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 3.098	R_p = , R_wp = , R_exp = , χ² = 2.016	R_p = , R_wp = , R_exp = , χ² = 1.932	R_p = , R_wp = , R_exp = , χ² = 1.904
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23757_phase_1)	(G23758_phase_1)	(G23759_phase_1)	(G23760_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08429 (17), 6.7387 (2), 4.51363 (13)	5.08412 (16), 6.7404 (2), 4.51364 (13)	5.08394 (17), 6.7418 (2), 4.51359 (13)	5.08396 (16), 6.7433 (2), 4.51368 (13)
V (Å³)	154.64	154.68	154.70	154.74
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.932	R_p = , R_wp = , R_exp = , χ² = 1.850	R_p = , R_wp = , R_exp = , χ² = 1.932	R_p = , R_wp = , R_exp = , χ² = 1.877
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23761_phase_1)	(G23762_phase_1)	(G23763_phase_1)	(G23764_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08416 (17), 6.7453 (2), 4.51394 (13)	5.08400 (17), 6.7469 (2), 4.51405 (13)	5.08411 (16), 6.7483 (2), 4.51457 (13)	5.08426 (17), 6.7498 (2), 4.51509 (13)
V (Å³)	154.80	154.84	154.89	154.95
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.877	R_p = , R_wp = , R_exp = , χ² = 1.877	R_p = , R_wp = , R_exp = , χ² = 1.823	R_p = , R_wp = , R_exp = , χ² = 1.823
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23765_phase_1)	(G23766_phase_1)	(G23767_phase_1)	(G23768_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08430 (17), 6.7513 (2), 4.51556 (13)	5.08420 (17), 6.7530 (2), 4.51621 (13)	5.08398 (16), 6.7547 (2), 4.51650 (13)	5.08395 (17), 6.7558 (2), 4.51728 (13)
V (Å³)	155.00	155.06	155.10	155.15
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.796	R_p = , R_wp = , R_exp = , χ² = 1.796	R_p = , R_wp = , R_exp = , χ² = 1.796	R_p = , R_wp = , R_exp = , χ² = 1.742
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23769_phase_1)	(G23770_phase_1)	(G23771_phase_1)	(G23772_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08369 (16), 6.7574 (2), 4.51789 (13)	5.08370 (17), 6.7589 (2), 4.51839 (14)	5.08334 (16), 6.7599 (2), 4.51926 (13)	5.08324 (17), 6.7615 (2), 4.51937 (14)
V (Å³)	155.20	155.25	155.30	155.33
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.742	R_p = , R_wp = , R_exp = , χ² = 1.716	R_p = , R_wp = , R_exp = , χ² = 1.690	R_p = , R_wp = , R_exp = , χ² = 1.638
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23773_phase_1)	(G23774_phase_1)	(G23775_phase_1)	(G23776_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08247 (17), 6.7626 (2), 4.52013 (14)	5.08223 (17), 6.7638 (2), 4.52058 (14)	5.08134 (17), 6.7655 (2), 4.52039 (14)	5.08071 (17), 6.7670 (2), 4.52047 (14)
V (Å³)	155.36	155.40	155.40	155.42
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.588	R_p = , R_wp = , R_exp = , χ² = 1.664	R_p = , R_wp = , R_exp = , χ² = 1.638	R_p = , R_wp = , R_exp = , χ² = 1.638
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23777_phase_1)	(G23778_phase_1)	(G23779_phase_1)	(G23780_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?	?
a, b, c (Å)	5.08104 (17), 6.7689 (2), 4.52139 (14)	5.08233 (17), 6.7704 (2), 4.52219 (14)	5.08326 (17), 6.7732 (2), 4.52326 (14)	5.08468 (16), 6.7749 (2), 4.52433 (13)
V (Å³)	155.51	155.61	155.74	155.85
Z	4	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.664	R_p = , R_wp = , R_exp = , χ² = 1.716	R_p = , R_wp = , R_exp = , χ² = 1.742	R_p = , R_wp = , R_exp = , χ² = 1.690
No. of data points	?	?	?	?
No. of parameters	36	36	36	36

	(G23781_phase_1)	(G23782_phase_1)	(G23783_phase_1)
Crystal data
Chemical formula	CFe₃	CFe₃	CFe₃
M_r	179.55	179.55	179.55
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	?	?	?
a, b, c (Å)	5.08644 (16), 6.7772 (2), 4.52559 (13)	5.08801 (16), 6.7791 (2), 4.52694 (13)	5.08990 (16), 6.7810 (2), 4.52797 (13)
V (Å³)	156.01	156.14	156.28
Z	4	4	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?
Specimen mounting	?	?	?
Data collection mode	?	?	?
Scan method	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = , R_wp = , R_exp = , χ² = 1.769	R_p = , R_wp = , R_exp = , χ² = 1.823	R_p = , R_wp = , R_exp = , χ² = 1.877
No. of data points	?	?	?
No. of parameters	36	36	36

Computer programs: GSAS.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text