Materials Data on KU(SeO4)2 by Materials Project

Abstract

KU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 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 1.82–2.46 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 are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U5+, and one Se5+ atom.