Materials Data on NaVS2 by Materials Project

doi:10.17188/1317576

Title: Materials Data on NaVS2 by Materials Project

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Abstract

NaVS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.86 Å) and two longer (2.88 Å) Na–S bond lengths. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.45 Å) and two longer (2.48 Å) V–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent V3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-999454

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; NaVS2; Na-S-V

OSTI Identifier:: 1317576

DOI:: https://doi.org/10.17188/1317576

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                    The Materials Project. Materials Data on NaVS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317576.

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                    The Materials Project. Materials Data on NaVS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317576

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                    The Materials Project. 2020.  
"Materials Data on NaVS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317576.  https://www.osti.gov/servlets/purl/1317576. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1317576,

  title        = {Materials Data on NaVS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaVS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.86 Å) and two longer (2.88 Å) Na–S bond lengths. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.45 Å) and two longer (2.48 Å) V–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent V3+ atoms.},

  doi          = {10.17188/1317576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317576

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