Materials Data on Sr4Y2(Fe2O5)3 by Materials Project

Abstract

Sr4Y2(Fe2O5)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe+2.67+ site, Fe+2.67+ 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 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe+2.67+ atoms to form distorted corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form distorted face-sharing OSr4Fe2 octahedra. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°.