Materials Data on CaFe2O5 by Materials Project
CaFe2O5 crystallizes in the orthorhombic Pmmn 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 2.41–2.57 Å. Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Fe atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to one Ca and three equivalent Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Fe atom.