Materials Data on CaLa3(FeO3)4 by Materials Project

Abstract

CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.37–2.83 Å. There are three 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 2.41–2.81 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 2.41–2.80 Å. In the third 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 2.41–2.76 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 22–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. 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 22–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms.