Materials Data on AgH24C9S3IN6 by Materials Project

doi:10.17188/1680246

Title: Materials Data on AgH24C9S3IN6 by Materials Project

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Abstract

(CH3)3AgC6N6H15S3I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve methane molecules and four AgC6N6H15S3I clusters. In each AgC6N6H15S3I cluster, Ag1+ is bonded in a tetrahedral geometry to three S2- and one I1- atom. There are a spread of Ag–S bond distances ranging from 2.59–2.64 Å. The Ag–I bond length is 2.92 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.46 Å. Both C–Hmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196406

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; AgH24C9S3IN6; Ag-C-H-I-N-S

OSTI Identifier:: 1680246

DOI:: https://doi.org/10.17188/1680246

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                    The Materials Project. Materials Data on AgH24C9S3IN6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680246.

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                    The Materials Project. Materials Data on AgH24C9S3IN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680246

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                    The Materials Project. 2019.  
"Materials Data on AgH24C9S3IN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680246.  https://www.osti.gov/servlets/purl/1680246. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1680246,

  title        = {Materials Data on AgH24C9S3IN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3)3AgC6N6H15S3I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve methane molecules and four AgC6N6H15S3I clusters. In each AgC6N6H15S3I cluster, Ag1+ is bonded in a tetrahedral geometry to three S2- and one I1- atom. There are a spread of Ag–S bond distances ranging from 2.59–2.64 Å. The Ag–I bond length is 2.92 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.46 Å. Both C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two equivalent H1+ atoms. The C–N bond length is 1.46 Å. Both C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Ag1+ and one C atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C atom. I1- is bonded in a single-bond geometry to one Ag1+ atom.},

  doi          = {10.17188/1680246},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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