Materials Data on UTlH(SeO4)2 by Materials Project

Abstract

UTlH(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 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 is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom.