Materials Data on Cr2(WO4)3 by Materials Project

Abstract

Cr2(WO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. All W–O bond lengths are 1.81 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. All W–O bond lengths are 1.81 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom.