Materials Data on Sr12Y4Fe8Co8O43 by Materials Project

Abstract

Sr12Y4Fe8Co8O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.23 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the sixth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the seventh Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the eighth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Y3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Fe3+ atoms to form distorted OSr3YFe2 octahedra that share a cornercorner with one OY2Co2 tetrahedra and an edgeedge with one OSr4Co2 octahedra. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one