Materials Data on TlF by Materials Project

Abstract

TlF is gamma CuTi structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.92 Å. In the second Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids. In the second F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids.