Materials Data on CaUF6 by Materials Project

Abstract

CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.