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Title: Materials Data on Ba2Re6S11 by Materials Project

Abstract

Ba2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.58 Å. Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Re3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14406
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; Ba2Re6S11; Ba-Re-S
OSTI Identifier:
1190659
DOI:
10.17188/1190659

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Re6S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190659.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Re6S11 by Materials Project. United States. doi:10.17188/1190659.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Re6S11 by Materials Project". United States. doi:10.17188/1190659. https://www.osti.gov/servlets/purl/1190659. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190659,
title = {Materials Data on Ba2Re6S11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.58 Å. Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Re3+ atoms.},
doi = {10.17188/1190659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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