Materials Data on Fe2Cu(AsO7)2 by Materials Project

Abstract

Fe2Cu(AsO7)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, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. Cu is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.32 Å) Cu–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom.