Materials Data on ThTlF5 by Materials Project
ThTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.48 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–2.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Th4+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.