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Title: Materials Data on NaAuS by Materials Project

Abstract

NaAuS crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.30 Å. There are two shorter (2.84 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four S2- atoms. Both Na–Au bond lengths are 3.15 Å. There are two shorter (2.89 Å) and two longer (2.96 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to three Au1+ and four S2- atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are a spread of Na–Au bond distances ranging from 3.14–3.25 Å. There are a spread of Na–S bond distances ranging from 2.83–3.01 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 5-coordinate geometry to three Na1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded inmore » a 7-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204074
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; NaAuS; Au-Na-S
OSTI Identifier:
1748887
DOI:
https://doi.org/10.17188/1748887

Citation Formats

The Materials Project. Materials Data on NaAuS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748887.
The Materials Project. Materials Data on NaAuS by Materials Project. United States. doi:https://doi.org/10.17188/1748887
The Materials Project. 2020. "Materials Data on NaAuS by Materials Project". United States. doi:https://doi.org/10.17188/1748887. https://www.osti.gov/servlets/purl/1748887. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1748887,
title = {Materials Data on NaAuS by Materials Project},
author = {The Materials Project},
abstractNote = {NaAuS crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.30 Å. There are two shorter (2.84 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four S2- atoms. Both Na–Au bond lengths are 3.15 Å. There are two shorter (2.89 Å) and two longer (2.96 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to three Au1+ and four S2- atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are a spread of Na–Au bond distances ranging from 3.14–3.25 Å. There are a spread of Na–S bond distances ranging from 2.83–3.01 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 5-coordinate geometry to three Na1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a 7-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms.},
doi = {10.17188/1748887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}