Materials Data on TiZn(BiO3)2 by Materials Project

Abstract

TiZn(BiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.65–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Zn2+, and four equivalent Bi3+ atoms.