Materials Data on Sr7CaMn4(FeO6)4 by Materials Project

Abstract

Sr7CaMn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn5+ atoms.