Materials Data on Sr6Fe2Ru2O11 by Materials Project

Abstract

Sr6Ru2Fe2O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.86 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 2.52–2.87 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, a cornercorner with one FeO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.80 Å. Ru2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one SrO7 pentagonal bipyramid and corners with three equivalent FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with two equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with two equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru2+ atom to form distorted OSr5Ru octahedra that share corners with eleven OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. In the sixth 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 OSr5Ru octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–60°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru2+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–57°.