Materials Data on Na4MgC6(SN)6 by Materials Project

doi:10.17188/1268856

Title: Materials Data on Na4MgC6(SN)6 by Materials Project

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Abstract

Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-555524

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; Na4MgC6(SN)6; C-Mg-N-Na-S

OSTI Identifier:: 1268856

DOI:: https://doi.org/10.17188/1268856

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                    The Materials Project. Materials Data on Na4MgC6(SN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268856.

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                    The Materials Project. Materials Data on Na4MgC6(SN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268856

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                    The Materials Project. 2020.  
"Materials Data on Na4MgC6(SN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268856.  https://www.osti.gov/servlets/purl/1268856. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1268856,

  title        = {Materials Data on Na4MgC6(SN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.},

  doi          = {10.17188/1268856},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268856

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