Materials Data on Nb3SnS6 by Materials Project

doi:10.17188/1313196

Title: Materials Data on Nb3SnS6 by Materials Project

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Abstract

Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-9407

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; Nb3SnS6; Nb-S-Sn

OSTI Identifier:: 1313196

DOI:: https://doi.org/10.17188/1313196

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                    The Materials Project. Materials Data on Nb3SnS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313196.

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                    The Materials Project. Materials Data on Nb3SnS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313196

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                    The Materials Project. 2020.  
"Materials Data on Nb3SnS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313196.  https://www.osti.gov/servlets/purl/1313196. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1313196,

  title        = {Materials Data on Nb3SnS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.},

  doi          = {10.17188/1313196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313196

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