Materials Data on U3(C3O8)2 by Materials Project

Abstract

U3(C3O8)2 crystallizes in the cubic I23 space group. The structure is zero-dimensional and consists of eight U3(C3O8)2 clusters. U+5.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.66 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U+5.33+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U+5.33+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U+5.33+ and one C+2.67+ atom.