Materials Data on Ca3Fe2O7 by Materials Project

Abstract

Ca3Fe2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one Fe atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.