Materials Data on Ba4Sr(FeO3)5 by Materials Project

Abstract

Ba4Sr(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.84 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 1.95–2.01 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 BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.