DOI: 10.17188/1727011
title: Materials Data on Sr18Fe6Ru3O34 by Materials Project

description: Sr18Ru3Fe6O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, edges with three SrO7 pentagonal bipyramids, and edges with four FeO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sr–O bond distances ranging from 2.37–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one FeO5 square pyramid, edges with five SrO7 pentagonal bipyramids, and edges with four FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.85 Å. There are two inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two FeO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one RuO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two equivalent FeO5 square pyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with two equivalent FeO5 square pyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the fourth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with thirteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with thirteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.67+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with nine OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with twelve OSr5Ru octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 3–54°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.67+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighteenth 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 OSr4Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.