Materials Data on Sr2TiFeO6 by Materials Project

Abstract

Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.81 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Ti atoms. In the third 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 octahedral tilt angles are 0°.