Materials Data on BaU(SeO4)2 by Materials Project

Abstract

BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one U6+ atom.