Materials Data on Nb3S4 by Materials Project

doi:10.17188/1750719

Title: Materials Data on Nb3S4 by Materials Project

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Abstract

Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1220631

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:: 1750719

DOI:: https://doi.org/10.17188/1750719

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                    The Materials Project. Materials Data on Nb3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750719.

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                    The Materials Project. Materials Data on Nb3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750719

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                    The Materials Project. 2020.  
"Materials Data on Nb3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750719.  https://www.osti.gov/servlets/purl/1750719. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1750719,

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

  author       = {The Materials Project},

  abstractNote = {Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.},

  doi          = {10.17188/1750719},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1750719

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