Materials Data on NaY3SiS7 by Materials Project

doi:10.17188/1287423

Title: Materials Data on NaY3SiS7 by Materials Project

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Abstract

NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-7220

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; NaY3SiS7; Na-S-Si-Y

OSTI Identifier:: 1287423

DOI:: https://doi.org/10.17188/1287423

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                    The Materials Project. Materials Data on NaY3SiS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287423.

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                    The Materials Project. Materials Data on NaY3SiS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287423

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                    The Materials Project. 2020.  
"Materials Data on NaY3SiS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287423.  https://www.osti.gov/servlets/purl/1287423. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1287423,

  title        = {Materials Data on NaY3SiS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.},

  doi          = {10.17188/1287423},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287423

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