Materials Data on Nb3S4 by Materials Project

doi:10.17188/1189092

Title: Materials Data on Nb3S4 by Materials Project

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Abstract

Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-12627

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; Nb3S4; Nb-S

OSTI Identifier:: 1189092

DOI:: https://doi.org/10.17188/1189092

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                    The Materials Project. Materials Data on Nb3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189092.

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                    The Materials Project. Materials Data on Nb3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189092

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                    The Materials Project. 2020.  
"Materials Data on Nb3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189092.  https://www.osti.gov/servlets/purl/1189092. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189092,

  title        = {Materials Data on Nb3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.},

  doi          = {10.17188/1189092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189092

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