Materials Data on ZnB2(NF2)4 by Materials Project

doi:10.17188/1713696

Title: Materials Data on ZnB2(NF2)4 by Materials Project

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Abstract

ZnBN4F5BF3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four ZnBN4F5 clusters. In each ZnBN4F5 cluster, Zn2+ is bonded in a tetrahedral geometry to four N atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.14 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.45 Å. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Zn2+ and one F1- atom. The N–F bond length is 2.43 Å. In the second N site, N is bonded in a bent 150 degrees geometry to one Zn2+ and one F1- atom. The N–F bond length is 1.31 Å. In the third N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1178730

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; ZnB2(NF2)4; B-F-N-Zn

OSTI Identifier:: 1713696

DOI:: https://doi.org/10.17188/1713696

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                    The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1713696.

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                    The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1713696

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                    The Materials Project. 2019.  
"Materials Data on ZnB2(NF2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1713696.  https://www.osti.gov/servlets/purl/1713696. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1713696,

  title        = {Materials Data on ZnB2(NF2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnBN4F5BF3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four ZnBN4F5 clusters. In each ZnBN4F5 cluster, Zn2+ is bonded in a tetrahedral geometry to four N atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.14 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.45 Å. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Zn2+ and one F1- atom. The N–F bond length is 2.43 Å. In the second N site, N is bonded in a bent 150 degrees geometry to one Zn2+ and one F1- atom. The N–F bond length is 1.31 Å. In the third N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one N atom.},

  doi          = {10.17188/1713696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1713696

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