Materials Data on TlBiF4 by Materials Project
TlBiF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Tl1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FTl3Bi tetrahedra. In the third F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.