Materials Data on SiH6(NF3)2 by Materials Project

doi:10.17188/1718519

Title: Materials Data on SiH6(NF3)2 by Materials Project

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Abstract

SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1196212

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; F-H-N-Si; SiH6(NF3)2; crystal structure

OSTI Identifier:: 1718519

DOI:: https://doi.org/10.17188/1718519

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                    Materials Data on SiH6(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718519.

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                    Materials Data on SiH6(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718519

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                    2020.  
"Materials Data on SiH6(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718519.  https://www.osti.gov/servlets/purl/1718519. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1718519,

  title        = {Materials Data on SiH6(NF3)2 by Materials Project},

  
  abstractNote = {SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1718519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718519

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