Materials Data on Ca2CrFeO5 by Materials Project

Abstract

Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.10 Å) Cr–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cr3+ atoms.