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Title: Materials Data on Cs2CeTa6(Br5O)3 by Materials Project

Abstract

Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

Publication Date:
Other Number(s):
mp-1213846
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2CeTa6(Br5O)3; Br-Ce-Cs-O-Ta
OSTI Identifier:
1710656
DOI:
https://doi.org/10.17188/1710656

Citation Formats

The Materials Project. Materials Data on Cs2CeTa6(Br5O)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710656.
The Materials Project. Materials Data on Cs2CeTa6(Br5O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1710656
The Materials Project. 2020. "Materials Data on Cs2CeTa6(Br5O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1710656. https://www.osti.gov/servlets/purl/1710656. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710656,
title = {Materials Data on Cs2CeTa6(Br5O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.},
doi = {10.17188/1710656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}