Materials Data on CdC2S2(N2Cl)2 by Materials Project

doi:10.17188/1651739

Title: Materials Data on CdC2S2(N2Cl)2 by Materials Project

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Abstract

CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. S2- is bonded in a 1-coordinate geometry to one Cd2+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214018

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; CdC2S2(N2Cl)2; C-Cd-Cl-N-S

OSTI Identifier:: 1651739

DOI:: https://doi.org/10.17188/1651739

Citation Formats


                    The Materials Project. Materials Data on CdC2S2(N2Cl)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651739.

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                    The Materials Project. Materials Data on CdC2S2(N2Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651739

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                    The Materials Project. 2019.  
"Materials Data on CdC2S2(N2Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651739.  https://www.osti.gov/servlets/purl/1651739. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651739,

  title        = {Materials Data on CdC2S2(N2Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. S2- is bonded in a 1-coordinate geometry to one Cd2+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.},

  doi          = {10.17188/1651739},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651739

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