Materials Data on NaAsS2 by Materials Project

doi:10.17188/1277196

Title: Materials Data on NaAsS2 by Materials Project

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Abstract

NaAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–S bond distances ranging from 2.86–3.08 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Na1+ and two equivalent As3+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SNa4As square pyramids.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-5942

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; NaAsS2; As-Na-S

OSTI Identifier:: 1277196

DOI:: https://doi.org/10.17188/1277196

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                    The Materials Project. Materials Data on NaAsS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277196.

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                    The Materials Project. Materials Data on NaAsS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277196

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                    The Materials Project. 2020.  
"Materials Data on NaAsS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277196.  https://www.osti.gov/servlets/purl/1277196. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1277196,

  title        = {Materials Data on NaAsS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–S bond distances ranging from 2.86–3.08 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Na1+ and two equivalent As3+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SNa4As square pyramids.},

  doi          = {10.17188/1277196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277196

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