DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba7B4S13 by Materials Project

Abstract

Ba7B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.44 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.86 Å. In the second B3+ site,more » B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.85 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-562764
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; Ba7B4S13; B-Ba-S
OSTI Identifier:
1272387
DOI:
https://doi.org/10.17188/1272387

Citation Formats

The Materials Project. Materials Data on Ba7B4S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272387.
The Materials Project. Materials Data on Ba7B4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1272387
The Materials Project. 2020. "Materials Data on Ba7B4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1272387. https://www.osti.gov/servlets/purl/1272387. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272387,
title = {Materials Data on Ba7B4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.44 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.86 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.85 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.},
doi = {10.17188/1272387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}