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Title: Materials Data on BaAl4S7 by Materials Project

Abstract

BaAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ba2+ and three Al3+ atoms.

Publication Date:
Other Number(s):
mp-8258
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; BaAl4S7; Al-Ba-S
OSTI Identifier:
1307996
DOI:
https://doi.org/10.17188/1307996

Citation Formats

The Materials Project. Materials Data on BaAl4S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307996.
The Materials Project. Materials Data on BaAl4S7 by Materials Project. United States. doi:https://doi.org/10.17188/1307996
The Materials Project. 2020. "Materials Data on BaAl4S7 by Materials Project". United States. doi:https://doi.org/10.17188/1307996. https://www.osti.gov/servlets/purl/1307996. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1307996,
title = {Materials Data on BaAl4S7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ba2+ and three Al3+ atoms.},
doi = {10.17188/1307996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}