Materials Data on K(WO3)3 by Materials Project

Abstract

K(WO3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (3.11 Å) and four longer (3.15 Å) K–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.