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Title: Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

Abstract

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

Authors:
Publication Date:
Other Number(s):
mp-669339
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2UTa6(Cl5O)3; Cl-Cs-O-Ta-U
OSTI Identifier:
1281581
DOI:
https://doi.org/10.17188/1281581

Citation Formats

The Materials Project. Materials Data on Cs2UTa6(Cl5O)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281581.
The Materials Project. Materials Data on Cs2UTa6(Cl5O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281581
The Materials Project. 2020. "Materials Data on Cs2UTa6(Cl5O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281581. https://www.osti.gov/servlets/purl/1281581. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281581,
title = {Materials Data on Cs2UTa6(Cl5O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.},
doi = {10.17188/1281581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}