Materials Data on Cs2CuF6 by Materials Project

Abstract

Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.