Materials Data on Sr10Cu5Mo4WO30 by Materials Project

Abstract

Sr10WMo4Cu5O30 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.76 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All W–O bond lengths are 1.95 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Mo–O bond lengths are 1.95 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Mo–O bond lengths are 1.95 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one WO6 octahedra and corners with five MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom.