Materials Data on Cd4MoW3O16 by Materials Project

Abstract

W3MoCd4O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom.