Materials Data on CS2(NCl)3 by Materials Project

doi:10.17188/1271706

Title: Materials Data on CS2(NCl)3 by Materials Project

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Abstract

CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ andmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-560879

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; CS2(NCl)3; C-Cl-N-S

OSTI Identifier:: 1271706

DOI:: https://doi.org/10.17188/1271706

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                    The Materials Project. Materials Data on CS2(NCl)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271706.

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                    The Materials Project. Materials Data on CS2(NCl)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271706

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                    The Materials Project. 2020.  
"Materials Data on CS2(NCl)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271706.  https://www.osti.gov/servlets/purl/1271706. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271706,

  title        = {Materials Data on CS2(NCl)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.72 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1271706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271706

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