Materials Data on NaAuS by Materials Project

doi:10.17188/1748887

Title: Materials Data on NaAuS by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

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

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                    The Materials Project. Materials Data on NaAuS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748887.

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                    The Materials Project. Materials Data on NaAuS by Materials Project.  United States.  doi:https://doi.org/10.17188/1748887

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                    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

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@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         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748887

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