Materials Data on CuAsF7 by Materials Project

Abstract

CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.