Materials Data on CsU(SeO4)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742736· OSTI ID:1742736

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1742736
• Report Number(s): mp-1197277
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-O-Se-U
CsU(SeO4)2
crystal structure