Three new phosphates, Cs8Pb4(P2O7)4, CsLi7(P2O7)2 and LiCa(PO3)3: structural comparison, characterization and theoretical calculation

Shujuan Han; Hao Li; Zhihua Yang; H. H. Yu; Shilie Pan

doi:10.1039/C9DT01739A

Three new phosphates, Cs₈Pb₄(P₂O₇)₄, CsLi₇(P₂O₇)₂ and LiCa(PO₃)₃: structural comparison, characterization and theoretical calculation†

Shujuan Han,

^a Hao Li,^ab Zhihua Yang,

^a H. H. Yu*^a and Shilie Pan

*^a

Author affiliations

* Corresponding authors

^a CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
E-mail: slpan@ms.xjb.ac.cn

^b Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Abstract

Through the high temperature solution method, three new phosphates, Cs₈Pb₄(P₂O₇)₄, CsLi₇(P₂O₇)₂ and LiCa(PO₃)₃, were obtained. X-ray diffraction analyses suggest that they crystallize in the space group P [1 with combining macron] of the triclinic crystal system. However, the three-dimensional (3D) structures of Cs₈Pb₄(P₂O₇)₄ and CsLi₇(P₂O₇)₂ consist of various isolated P₂O₇ groups, while LiCa(PO₃)₃ is built up by the 1D (PO₃)_∞ chain. Detailed structural comparison suggests that the different sizes and coordination environments of Ca²⁺ and Zn²⁺ cations influence the whole structures of LiX(PO₃)₃ (X = Ca and Zn). IR spectroscopy and UV/Vis/NIR diffuse reflectance spectroscopy analyses have been performed to investigate their optical properties. First-principles theoretical studies were also carried out to aid the understanding of electronic structures and linear optical properties.

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Article information

DOI: https://doi.org/10.1039/C9DT01739A
Article type: Paper
Submitted: 25 Apr 2019
Accepted: 20 May 2019
First published: 21 May 2019

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Dalton Trans., 2019,48, 8948-8954

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Three new phosphates, Cs₈Pb₄(P₂O₇)₄, CsLi₇(P₂O₇)₂ and LiCa(PO₃)₃: structural comparison, characterization and theoretical calculation

S. Han, H. Li, Z. Yang, H. H. Yu and S. Pan, Dalton Trans., 2019, 48, 8948 DOI: 10.1039/C9DT01739A

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