Materials Data on CaFeMoO6 by Materials Project

CaMoFeO6 crystallizes in the monoclinic Pc 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 2.37–2.64 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Mo, and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Mo, and one Fe atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mo, and one Fe atom. In the fifth O site, O is bonded in a T-shaped geometry to one Ca, one Mo, and one Fe atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mo, and one Fe atom.