Materials Data on CdH16C4S4(N4Cl)2 by Materials Project

doi:10.17188/1285469

Title: Materials Data on CdH16C4S4(N4Cl)2 by Materials Project

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Abstract

CdC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CdC4H16S4(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Cd–S bond lengths. Both Cd–Cl bond lengths are 2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.71 Å. In the second C4+ site, C4+ 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-699261

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; CdH16C4S4(N4Cl)2; C-Cd-Cl-H-N-S

OSTI Identifier:: 1285469

DOI:: https://doi.org/10.17188/1285469

Citation Formats


                    The Materials Project. Materials Data on CdH16C4S4(N4Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285469.

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                    The Materials Project. Materials Data on CdH16C4S4(N4Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285469

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                    The Materials Project. 2020.  
"Materials Data on CdH16C4S4(N4Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285469.  https://www.osti.gov/servlets/purl/1285469. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285469,

  title        = {Materials Data on CdH16C4S4(N4Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CdC4H16S4(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Cd–S bond lengths. Both Cd–Cl bond lengths are 2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.71 Å. In the second C4+ site, C4+ 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Cd2+ atom.},

  doi          = {10.17188/1285469},

  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/10.17188/1285469

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