Materials Data on CsCu2F6 by Materials Project

Abstract

CsCu2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.