Materials Data on Sr4Cu2MoWO12 by Materials Project

Abstract

Sr4WMoCu2O12 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent SrO8 cuboctahedra, edges with six equivalent SrO8 cuboctahedra, edges with two equivalent WO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.76 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CuO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. All W–O bond lengths are 1.95 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. All Mo–O bond lengths are 1.95 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.00 Å) and two longer (2.31 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.00 Å) and two longer (2.30 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form distorted OSr4CuW octahedra that share corners with six equivalent OSr4CuW octahedra and edges with four equivalent OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Cu2+ atom to form distorted OSr4CuMo octahedra that share corners with six equivalent OSr4CuMo octahedra and edges with four equivalent OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom.