DOI: 10.17188/1653668
title: Materials Data on Sr3Fe2MoO9 by Materials Project

description: Sr3Fe2MoO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mo–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (1.96 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom.