Materials Data on CsTlCuF6 by Materials Project

Abstract

CsCuTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.22–3.47 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are two shorter (1.96 Å) and four longer (2.06 Å) Cu–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with two equivalent TlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.18 Å) and two longer (2.27 Å) Tl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Tl3+ atom.