Materials Data on Sr8Fe2Ru2O13 by Materials Project

Abstract

Sr8Ru2Fe2O13 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 seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three equivalent SrO7 pentagonal bipyramids, a cornercorner with one FeO5 square pyramid, edges with three equivalent SrO7 pentagonal bipyramids, an edgeedge with one FeO5 square pyramid, and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. Ru2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with two equivalent FeO5 square pyramids, and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with four equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded to four Sr2+, one Ru2+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and faces with five OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with three OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 6–63°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru2+ atom to form OSr5Ru octahedra that share corners with thirteen OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.