Materials Data on UAg2(SeO4)2 by Materials Project

Abstract

UAg2(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 1.82–2.46 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–3.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted 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 3-coordinate geometry to one U6+, two equivalent Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one Ag1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom.