Materials Data on BeH6(NF2)2 by Materials Project

doi:10.17188/1286335

Title: Materials Data on BeH6(NF2)2 by Materials Project

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Abstract

BeH6(NF2)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF2)2 clusters. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond lengthmore »« less

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-707175

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Be-F-H-N; BeH6(NF2)2; crystal structure

OSTI Identifier:: 1286335

DOI:: https://doi.org/10.17188/1286335

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                    Materials Data on BeH6(NF2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286335.

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                    Materials Data on BeH6(NF2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286335

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                    2020.  
"Materials Data on BeH6(NF2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286335.  https://www.osti.gov/servlets/purl/1286335. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286335,

  title        = {Materials Data on BeH6(NF2)2 by Materials Project},

  
  abstractNote = {BeH6(NF2)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF2)2 clusters. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to one Be2+ and one H1+ atom.},

  doi          = {10.17188/1286335},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286335

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