Abstract
X-ray powder diffraction pattern of Nb-doped Pb(Zr0.97Ti0.03)O3 ceramic material was collected with synchrotron radiation source. Its crystal structure was investigated by ab initio crystal structure analysis based on the powder diffraction data. The result showed that this material is in orthorhombic symmetry and unit-cell parameters are a=5.86295(4)Å, b=11.74014(7)Å and c=8.20686(4)Å. Both the full profile fitting and structural analysis supported that the most appropriate space group is Pnnm, rather than the widely accepted Pbam or Pba2. The structural data revealed Zr displacement along z-axis and local disorder in the oxygen substructure.