Materials Data on Sr2CuOsO6 by Materials Project

Abstract

Sr2CuOsO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.73 Å) Sr–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.92 Å) and two longer (1.96 Å) Os–O bond length. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Os7+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OSr4CuOs octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Os7+, and one Cu1+ atom.