Materials Data on Sr2FeSnO6 by Materials Project

Abstract

Sr2SnFeO6 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 FeO6 octahedra, and faces with four equivalent SnO6 octahedra. All Sr–O bond lengths are 2.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Fe–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.05 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Fe, and one Sn atom to form distorted OSr4FeSn octahedra that share corners with twenty-two OSr4Sn2 octahedra, edges with four equivalent OSr4FeSn octahedra, and faces with eight OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four equivalent Sr and two equivalent Sn atoms to form distorted OSr4Sn2 octahedra that share corners with twenty-two OSr4Sn2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr4FeSn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four equivalent OSr4Sn2 octahedra, and faces with eight equivalent OSr4FeSn octahedra. The corner-sharing octahedra tilt angles range from 0–59°.