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Title: Materials Data on Ba2GaSbS5 by Materials Project

Abstract

Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.

Publication Date:
Other Number(s):
mp-1203806
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; Ba2GaSbS5; Ba-Ga-S-Sb
OSTI Identifier:
1663910
DOI:
https://doi.org/10.17188/1663910

Citation Formats

The Materials Project. Materials Data on Ba2GaSbS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663910.
The Materials Project. Materials Data on Ba2GaSbS5 by Materials Project. United States. doi:https://doi.org/10.17188/1663910
The Materials Project. 2020. "Materials Data on Ba2GaSbS5 by Materials Project". United States. doi:https://doi.org/10.17188/1663910. https://www.osti.gov/servlets/purl/1663910. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663910,
title = {Materials Data on Ba2GaSbS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.},
doi = {10.17188/1663910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}