Materials Data on U6TlF25 by Materials Project

Abstract

U6TlF25 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.30–2.48 Å. Tl1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.11 Å) and six longer (3.15 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom.