Materials Data on AsH4CNF8 by Materials Project

doi:10.17188/1707194

Title: Materials Data on AsH4CNF8 by Materials Project

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Abstract

CNH4F2AsF6 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CNH4F2 clusters. In each AsF6 cluster, As3+ 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 As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In each CNH4F2 cluster, C4+ is bonded in a tetrahedral geometry to one N3-, one H1+, and two F1- atoms. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. There is one shorter (1.35 Å) and one longer (1.36more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194818

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; AsH4CNF8; As-C-F-H-N

OSTI Identifier:: 1707194

DOI:: https://doi.org/10.17188/1707194

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                    The Materials Project. Materials Data on AsH4CNF8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707194.

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                    The Materials Project. Materials Data on AsH4CNF8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707194

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                    The Materials Project. 2019.  
"Materials Data on AsH4CNF8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707194.  https://www.osti.gov/servlets/purl/1707194. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707194,

  title        = {Materials Data on AsH4CNF8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH4F2AsF6 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CNH4F2 clusters. In each AsF6 cluster, As3+ 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 As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In each CNH4F2 cluster, C4+ is bonded in a tetrahedral geometry to one N3-, one H1+, and two F1- atoms. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. There is one shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two 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.},

  doi          = {10.17188/1707194},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707194

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