DOI: 10.17188/1733796
title: Materials Data on Sr10Cu5Mo3(WO15)2 by Materials Project

description: Sr10Mo3Cu5(WO15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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. In the fourth 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 2.64–2.76 Å. In the fifth 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°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. 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°. There is five shorter (1.94 Å) and one longer (1.95 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.29 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 2.00–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent WO6 octahedra and corners with three equivalent 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. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuW 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 corner and edge-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo6+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo6+, and one Cu2+ atom.