Materials Data on AgBHC12(NF2)9 by Materials Project

doi:10.17188/1747873

Title: Materials Data on AgBHC12(NF2)9 by Materials Project

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Abstract

AgBC8H(N3F2)3(CF3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two AgBC8H(N3F2)3 ribbons oriented in the (0, 1, 0) direction. In each AgBC8H(N3F2)3 ribbon, Ag1+ is bonded in a 6-coordinate geometry to four N3- and two F1- atoms. There are a spread of Ag–N bond distances ranging from 2.42–2.57 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ag–F bond lengths. B3+ is bonded in a tetrahedral geometry to three N3- and one H1+ atom. There is two shorter (1.56 Å) and one longer (1.58 Å) B–N bond length. The B–H bond length is 1.19 Å. There are eight inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å)more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1215142

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; AgBHC12(NF2)9; Ag-B-C-F-H-N

OSTI Identifier:: 1747873

DOI:: https://doi.org/10.17188/1747873

Citation Formats


                    The Materials Project. Materials Data on AgBHC12(NF2)9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1747873.

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                    The Materials Project. Materials Data on AgBHC12(NF2)9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747873

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                    The Materials Project. 2019.  
"Materials Data on AgBHC12(NF2)9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747873.  https://www.osti.gov/servlets/purl/1747873. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1747873,

  title        = {Materials Data on AgBHC12(NF2)9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgBC8H(N3F2)3(CF3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two AgBC8H(N3F2)3 ribbons oriented in the (0, 1, 0) direction. In each AgBC8H(N3F2)3 ribbon, Ag1+ is bonded in a 6-coordinate geometry to four N3- and two F1- atoms. There are a spread of Ag–N bond distances ranging from 2.42–2.57 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ag–F bond lengths. B3+ is bonded in a tetrahedral geometry to three N3- and one H1+ atom. There is two shorter (1.56 Å) and one longer (1.58 Å) B–N bond length. The B–H bond length is 1.19 Å. There are eight inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and two C+3.33+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the fifth N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the seventh N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, one C+3.33+, and one N3- atom. H1+ is bonded in a single-bond geometry to one B3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom.},

  doi          = {10.17188/1747873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1747873

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