Materials Data on Ti8BiO7 by Materials Project

Abstract

Ti8BiO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to one Bi and four O atoms. The Ti–Bi bond length is 3.23 Å. There are two shorter (2.06 Å) and two longer (2.09 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to two equivalent Bi and four O atoms. Both Ti–Bi bond lengths are 2.98 Å. All Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.98 Å) and one longer (2.01 Å) Ti–O bond length. Bi is bonded in a 10-coordinate geometry to eight Ti and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ti atoms. In the second O site, O is bonded to five Ti atoms to form edge-sharing OTi5 square pyramids. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ti atoms.