Materials Data on Nb(SeBr)2 by Materials Project

doi:10.17188/1275185

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

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Abstract

NbSe2Br2 crystallizes in the monoclinic C2/m 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 equivalent Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (2.78 Å) and two longer (2.81 Å) Nb–Br bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-569623

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:: 1275185

DOI:: https://doi.org/10.17188/1275185

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                    The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275185.

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                    The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275185

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                    The Materials Project. 2020.  
"Materials Data on Nb(SeBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275185.  https://www.osti.gov/servlets/purl/1275185. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275185,

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

  author       = {The Materials Project},

  abstractNote = {NbSe2Br2 crystallizes in the monoclinic C2/m 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 equivalent Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (2.78 Å) and two longer (2.81 Å) Nb–Br bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1275185},

  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/10.17188/1275185

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