Materials Data on CaFeReO6 by Materials Project

Abstract

CaReFeO6 crystallizes in the monoclinic Pc 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 2.35–2.67 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom.