Materials Data on CaLa2(FeO3)3 by Materials Project

Abstract

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.