Materials Data on Sr2CaWO6 by Materials Project

Abstract

Sr2CaWO6 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 (2.61 Å) and four longer (2.92 Å) Sr–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.27 Å) and four longer (2.31 Å) Ca–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr2CaW tetrahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one W6+ atom.