Materials Data on Ti2AgBiO6 by Materials Project

Abstract

Ti2AgBiO6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent AgO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–26°. All Ti–O bond lengths are 1.98 Å. Ag1+ is bonded to twelve O2- atoms to form distorted AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra and faces with eight equivalent TiO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.56–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.74 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+, two equivalent Ag1+, and two equivalent Bi3+ atoms.