Materials Data on Sr2CuWO6 by Materials Project

Abstract

Sr2CuWO6 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 (2.66 Å) and four longer (2.74 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. 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 0–24°. There are four shorter (2.00 Å) and two longer (2.40 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent 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 0–9°.