Materials Data on Cs2U(Br2O)2 by Materials Project

Abstract

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.