Materials Data on NaInS2 by Materials Project

doi:10.17188/1195416

Title: Materials Data on NaInS2 by Materials Project

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Abstract

NaInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–S bond lengths are 2.91 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-20289

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; NaInS2; In-Na-S

OSTI Identifier:: 1195416

DOI:: https://doi.org/10.17188/1195416

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                    The Materials Project. Materials Data on NaInS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195416.

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                    The Materials Project. Materials Data on NaInS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195416

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                    The Materials Project. 2020.  
"Materials Data on NaInS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195416.  https://www.osti.gov/servlets/purl/1195416. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1195416,

  title        = {Materials Data on NaInS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–S bond lengths are 2.91 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1195416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195416

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