Materials Data on CsNbWO6 by Materials Project

Abstract

CsNbWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–73°. There are a spread of Cs–O bond distances ranging from 3.30–3.35 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–73°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb5+, and one W6+ atom.