Materials Data on Nb(SeBr)2 by Materials Project

doi:10.17188/1265209

Title: Materials Data on Nb(SeBr)2 by Materials Project

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Abstract

NbSe2Br2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-541667

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; Nb(SeBr)2; Br-Nb-Se

OSTI Identifier:: 1265209

DOI:: https://doi.org/10.17188/1265209

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                    The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265209.

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                    The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265209

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                    The Materials Project. 2020.  
"Materials Data on Nb(SeBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265209.  https://www.osti.gov/servlets/purl/1265209. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1265209,

  title        = {Materials Data on Nb(SeBr)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbSe2Br2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1265209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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