Materials Data on AsH3CNOF9 by Materials Project

doi:10.17188/1285101

Title: Materials Data on AsH3CNOF9 by Materials Project

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Abstract

CNH3OF3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two CNH3OF3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each CNH3OF3 cluster, C4+ is bonded in a tetrahedral geometry to one N1- and three F1- atoms. The C–N bond length is 1.53 Å. There is two shorter (1.33 Å) and one longer (1.34 Å) C–F bond length. N1- is bonded in a distorted tetrahedral geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-697077

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; AsH3CNOF9; As-C-F-H-N-O

OSTI Identifier:: 1285101

DOI:: https://doi.org/10.17188/1285101

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                    The Materials Project. Materials Data on AsH3CNOF9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285101.

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                    The Materials Project. Materials Data on AsH3CNOF9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285101

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                    The Materials Project. 2020.  
"Materials Data on AsH3CNOF9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285101.  https://www.osti.gov/servlets/purl/1285101. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1285101,

  title        = {Materials Data on AsH3CNOF9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH3OF3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two CNH3OF3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each CNH3OF3 cluster, C4+ is bonded in a tetrahedral geometry to one N1- and three F1- atoms. The C–N bond length is 1.53 Å. There is two shorter (1.33 Å) and one longer (1.34 Å) C–F bond length. N1- is bonded in a distorted tetrahedral geometry to one C4+, two H1+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.41 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1285101},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285101

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