Materials Data on BaSr4(FeO3)5 by Materials Project

Abstract

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.