Materials Data on BeTl2F4 by Materials Project

Abstract

BeTl2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and four Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and five Tl1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and five Tl1+ atoms.