Materials Data on CsCuRhF6 by Materials Project

Abstract

CsRhCuF6 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 six equivalent RhF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.14–3.29 Å. Rh4+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with two equivalent RhF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are four shorter (2.00 Å) and two longer (2.04 Å) Rh–F bond lengths. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent RhF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are two shorter (1.97 Å) and four longer (2.09 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Rh4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Rh4+, and one Cu1+ atom.