Materials Data on Sr2CuF6 by Materials Project

Abstract

Sr2CuF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.55 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom. In the second F1- site, F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.