Materials Data on CsU(SeO4)2 by Materials Project

Abstract

CsU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.64 Å. U5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one U5+, and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and one Se5+ atom.