Materials Data on CsU2F9 by Materials Project

Abstract

CsU2F9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.13 Å. 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 2.23–2.45 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 2.10–2.47 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and two U4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom.