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Title: Materials Data on Na3GaS3 by Materials Project

Abstract

Na3GaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.35 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.48 Å. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Na1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.

Publication Date:
Other Number(s):
mp-18165
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; Na3GaS3; Ga-Na-S
OSTI Identifier:
1192947
DOI:
https://doi.org/10.17188/1192947

Citation Formats

The Materials Project. Materials Data on Na3GaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192947.
The Materials Project. Materials Data on Na3GaS3 by Materials Project. United States. doi:https://doi.org/10.17188/1192947
The Materials Project. 2020. "Materials Data on Na3GaS3 by Materials Project". United States. doi:https://doi.org/10.17188/1192947. https://www.osti.gov/servlets/purl/1192947. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192947,
title = {Materials Data on Na3GaS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3GaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.35 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.48 Å. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Na1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.},
doi = {10.17188/1192947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}