Materials Data on Fe2Cu(PO5)2 by Materials Project

Abstract

Fe2Cu(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. Cu is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.51 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe, one Cu, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Cu atom.