DOI: 10.17188/1748759
title: Materials Data on Sr4Ca(FeO3)5 by Materials Project

description: Sr4Ca(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.78 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.75 Å. There are two 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 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 (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are five inequivalent O sites. In the first 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 OSr3CaFe2 octahedra, and faces with eight equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three equivalent Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth 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 OSr2Ca2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.