Materials Data on Ca2FeMoO6 by Materials Project

Abstract

Ca2FeMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is two shorter (1.95 Å) and four longer (2.04 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mo6+, and one Fe2+ atom to form distorted corner-sharing OCa2FeMo tetrahedra.