Materials Data on CsTlF4 by Materials Project

Abstract

CsTlF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.36 Å. Tl3+ is bonded to six F1- atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Tl–F bond distances ranging from 2.09–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Tl3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tl3+ atom.