Materials Data on AsH5COF6 by Materials Project

doi:10.17188/1268547

Title: Materials Data on AsH5COF6 by Materials Project

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Abstract

CAsH5OF6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two CAsH5OF6 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. As1- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.81 Å) As–F bond length. There are three 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 distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-557908

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; AsH5COF6; As-C-F-H-O

OSTI Identifier:: 1268547

DOI:: https://doi.org/10.17188/1268547

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                    The Materials Project. Materials Data on AsH5COF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268547.

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                    The Materials Project. Materials Data on AsH5COF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268547

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                    The Materials Project. 2020.  
"Materials Data on AsH5COF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268547.  https://www.osti.gov/servlets/purl/1268547. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1268547,

  title        = {Materials Data on AsH5COF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CAsH5OF6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two CAsH5OF6 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. As1- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.81 Å) As–F bond length. There are three 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 distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As1- and one H1+ atom.},

  doi          = {10.17188/1268547},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268547

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