Materials Data on Cs4UC3O11 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276468· OSTI ID:1276468

Cs4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.49 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ 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: 1276468
• Report Number(s): mp-573096
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cs-O-U
Cs4UC3O11
crystal structure