Materials Data on CrBiO5 by Materials Project

Abstract

CrBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom.