Materials Data on Ce2VFeO6 by Materials Project
Ce2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.81 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OCe2VFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one V3+, and one Fe3+ atom.