Materials Data on UTlF5 by Materials Project
UTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.19–2.44 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.75 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.31 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.84–3.20 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two U4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and four Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and two Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three U4+ and one Tl1+ atom.