Materials Data on Sr5Mn(Fe2O5)2 by Materials Project

Abstract

Sr5Mn(Fe2O5)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.67 Å) and six longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. All Fe–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mn2+, and one Fe2+ atom to form distorted OSr4MnFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form distorted OSr4Mn2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.