Materials Data on Ba10Y5(Fe5O12)3 by Materials Project

Abstract

Ba10Y5(Fe5O12)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.42–2.48 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.46 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.48 Å. There are eight inequivalent Fe+2.47+ sites. In the first Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the second Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. In the third Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the fourth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fifth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. In the sixth Fe+2.47+ site, Fe+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.13 Å) Fe–O bond lengths. In the seventh Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the eighth Fe+2.47+ site, Fe+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventh O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe+2.47+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe+2.47+ atoms.