Materials Data on Sr2CuMoO6 by Materials Project

Abstract

Sr2CuMoO6 crystallizes in the tetragonal I4/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 four equivalent MoO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (2.67 Å) and four longer (2.74 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (1.98 Å) and two longer (2.34 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent 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 0–8°.