Materials Data on Sr2CuF6 by Materials Project
Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.55 Å. In the second Sr2+ site, 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. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. In the second Cu2+ site, 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 three 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 Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom.