Materials Data on Sr2CaWO6 by Materials Project

Abstract

Sr2CaWO6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. 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 0–12°. There are a spread of Ca–O bond distances ranging from 2.26–2.28 Å. 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 0–12°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one W6+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CaW octahedra. The corner-sharing octahedral tilt angles are 53°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+, one Ca2+, and one W6+ atom.