Materials Data on TlBiF4 by Materials Project

Abstract

TlBiF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.22 Å. Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.46 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form distorted corner-sharing FTl2Bi2 tetrahedra.