Materials Data on Na3BS3 by Materials Project

doi:10.17188/1204409

Title: Materials Data on Na3BS3 by Materials Project

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Abstract

Na3BS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-29976

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; Na3BS3; B-Na-S

OSTI Identifier:: 1204409

DOI:: https://doi.org/10.17188/1204409

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                    The Materials Project. Materials Data on Na3BS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204409.

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                    The Materials Project. Materials Data on Na3BS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204409

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                    The Materials Project. 2020.  
"Materials Data on Na3BS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204409.  https://www.osti.gov/servlets/purl/1204409. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1204409,

  title        = {Materials Data on Na3BS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3BS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom.},

  doi          = {10.17188/1204409},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204409

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