Materials Data on Nb2Se3 by Materials Project

doi:10.17188/1199406

Title: Materials Data on Nb2Se3 by Materials Project

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Abstract

Nb2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.53–2.77 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Nb–Se bond distances ranging from 2.58–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-2330

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; Nb2Se3; Nb-Se

OSTI Identifier:: 1199406

DOI:: https://doi.org/10.17188/1199406

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                    The Materials Project. Materials Data on Nb2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199406.

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                    The Materials Project. Materials Data on Nb2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199406

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                    The Materials Project. 2020.  
"Materials Data on Nb2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199406.  https://www.osti.gov/servlets/purl/1199406. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199406,

  title        = {Materials Data on Nb2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.53–2.77 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Nb–Se bond distances ranging from 2.58–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.},

  doi          = {10.17188/1199406},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199406

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