Materials Data on SrLa(FeO3)2 by Materials Project

Abstract

SrLa(FeO3)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.00 Å. La is bonded in a 12-coordinate geometry to nine O atoms. There are three shorter (2.47 Å) and six longer (2.78 Å) La–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two equivalent Fe atoms.