Materials Data on Sr4Fe2MoWO12 by Materials Project

Abstract

Sr4WMoFe2O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. All W–O bond lengths are 1.95 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mo–O bond distances ranging from 2.03–2.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom.