Materials Data on Ti4Bi2O11 by Materials Project

Abstract

Bi2Ti4O11 crystallizes in the monoclinic C2/c 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.