Materials Data on NbSe2 by Materials Project

doi:10.17188/1197331

Title: Materials Data on NbSe2 by Materials Project

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Abstract

NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-2207

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; NbSe2; Nb-Se

OSTI Identifier:: 1197331

DOI:: https://doi.org/10.17188/1197331

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                    The Materials Project. Materials Data on NbSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197331.

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                    The Materials Project. Materials Data on NbSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197331

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                    The Materials Project. 2020.  
"Materials Data on NbSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197331.  https://www.osti.gov/servlets/purl/1197331. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197331,

  title        = {Materials Data on NbSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.},

  doi          = {10.17188/1197331},

  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/10.17188/1197331

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Materials Data on NbSe2 by Materials Project

Dataset The Materials Project

NbSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NbSe2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form edge-sharing NbSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
Materials Data on NbSe2 by Materials Project

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NbSe2 is Molybdenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
Materials Data on NbSe2 by Materials Project

Dataset The Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
Materials Data on NbSe2 by Materials Project

Dataset The Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
Materials Data on NbSe2 by Materials Project

Dataset The Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four niobium selenide molecules. Nb4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Nb–Se bond lengths are 2.41 Å. Se2- is bonded in a single-bond geometry to one Nb4+ atom.

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