Materials Data on Sr2MgWO6 by Materials Project

Abstract

Sr2MgWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Mg–O bond lengths are 2.09 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom.