Materials Data on TaFe(PbO3)2 by Materials Project

Abstract

TaFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.82 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one Fe3+, and four equivalent Pb2+ atoms.