Materials Data on CrBiWO6 by Materials Project

Abstract

WCrBiO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is four shorter (1.92 Å) and two longer (1.94 Å) Cr–O bond length. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cr3+, and one Bi3+ atom.