Materials Data on Ti4Bi2O11 by Materials Project

Abstract

Bi2Ti4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with four equivalent BiO5 square pyramids, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent BiO5 square pyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven TiO6 octahedra and edges with four equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form OTiBi3 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with three OTi2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Bi3+ atoms to form distorted OTi2Bi2 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with two OTi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.