Materials Data on AsC6NF4 by Materials Project

doi:10.17188/1746332

Title: Materials Data on AsC6NF4 by Materials Project

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Abstract

C6AsNF4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6AsNF4 clusters. there are six inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three F1- atoms. The C–As bond length is 2.06 Å. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+1.67+ site, C+1.67+ is bonded in a distorted trigonal planar geometry to one As3-, one N3-, and one F1- atom. The C–As bond length is 1.86 Å. The C–N bond length is 1.42 Å. The C–F bond length is 1.32 Å. In the third C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.34 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.34 Å. In the sixthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203785

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; AsC6NF4; As-C-F-N

OSTI Identifier:: 1746332

DOI:: https://doi.org/10.17188/1746332

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                    The Materials Project. Materials Data on AsC6NF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746332.

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                    The Materials Project. Materials Data on AsC6NF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746332

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                    The Materials Project. 2020.  
"Materials Data on AsC6NF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746332.  https://www.osti.gov/servlets/purl/1746332. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746332,

  title        = {Materials Data on AsC6NF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C6AsNF4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6AsNF4 clusters. there are six inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three F1- atoms. The C–As bond length is 2.06 Å. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+1.67+ site, C+1.67+ is bonded in a distorted trigonal planar geometry to one As3-, one N3-, and one F1- atom. The C–As bond length is 1.86 Å. The C–N bond length is 1.42 Å. The C–F bond length is 1.32 Å. In the third C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.34 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.34 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. As3- is bonded in an L-shaped geometry to two C+1.67+ atoms. N3- is bonded in a trigonal planar geometry to three C+1.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom.},

  doi          = {10.17188/1746332},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746332

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