Materials Data on CsUN3O11 by Materials Project

Abstract

CsUN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.58 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.80 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom.