Materials Data on BaSr7(FeO3)8 by Materials Project

Abstract

BaSr7(FeO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.83 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.