Materials Data on CS3N5Cl by Materials Project

doi:10.17188/1270265

Title: Materials Data on CS3N5Cl by Materials Project

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Abstract

CN5S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN5S3Cl clusters. C4+ is bonded in a distorted trigonal planar geometry to two N+0.60+ and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.75 Å. There are five inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the second N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the third N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the fifth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-558295

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; CS3N5Cl; C-Cl-N-S

OSTI Identifier:: 1270265

DOI:: https://doi.org/10.17188/1270265

Citation Formats


                    The Materials Project. Materials Data on CS3N5Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270265.

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                    The Materials Project. Materials Data on CS3N5Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1270265

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                    The Materials Project. 2020.  
"Materials Data on CS3N5Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1270265.  https://www.osti.gov/servlets/purl/1270265. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270265,

  title        = {Materials Data on CS3N5Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CN5S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN5S3Cl clusters. C4+ is bonded in a distorted trigonal planar geometry to two N+0.60+ and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.75 Å. There are five inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the second N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the third N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the fifth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.60+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. Cl1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1270265},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270265

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