Materials Data on Cr3WO8 by Materials Project

Abstract

WCr3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (2.03 Å) W–O bond length. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr+3.33+ atoms.