Materials Data on BiBr7(N3F2)2 by Materials Project

doi:10.17188/1680217

Title: Materials Data on BiBr7(N3F2)2 by Materials Project

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Abstract

BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202540

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; BiBr7(N3F2)2; Bi-Br-F-N

OSTI Identifier:: 1680217

DOI:: https://doi.org/10.17188/1680217

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                    The Materials Project. Materials Data on BiBr7(N3F2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680217.

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                    The Materials Project. Materials Data on BiBr7(N3F2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680217

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                    The Materials Project. 2020.  
"Materials Data on BiBr7(N3F2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680217.  https://www.osti.gov/servlets/purl/1680217. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680217,

  title        = {Materials Data on BiBr7(N3F2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.},

  doi          = {10.17188/1680217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680217

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