Materials Data on Nb2Br5 by Materials Project

doi:10.17188/1733465

Title: Materials Data on Nb2Br5 by Materials Project

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Abstract

Nb2Br5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Nb2Br5 ribbons oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six Br1- atoms to form a mixture of edge, corner, and face-sharing NbBr6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Br bond distances ranging from 2.64–2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-655086

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; Nb2Br5; Br-Nb

OSTI Identifier:: 1733465

DOI:: https://doi.org/10.17188/1733465

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                    The Materials Project. Materials Data on Nb2Br5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733465.

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                    The Materials Project. Materials Data on Nb2Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733465

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                    The Materials Project. 2020.  
"Materials Data on Nb2Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733465.  https://www.osti.gov/servlets/purl/1733465. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733465,

  title        = {Materials Data on Nb2Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2Br5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Nb2Br5 ribbons oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six Br1- atoms to form a mixture of edge, corner, and face-sharing NbBr6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Br bond distances ranging from 2.64–2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms.},

  doi          = {10.17188/1733465},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733465

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