Materials Data on CdC12(S2N3)2 by Materials Project

doi:10.17188/1706795

Title: Materials Data on CdC12(S2N3)2 by Materials Project

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Abstract

(C)2CdC6(NS)4(C2N)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two methane molecules; and one CdC6(NS)4 ribbon oriented in the (1, 0, 0) direction. In the CdC6(NS)4 ribbon, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.25 Å) and two longer (2.44 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.84 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.79 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C2+ atom. In the second N3-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1192608

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; CdC12(S2N3)2; C-Cd-N-S

OSTI Identifier:: 1706795

DOI:: https://doi.org/10.17188/1706795

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                    The Materials Project. Materials Data on CdC12(S2N3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1706795.

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                    The Materials Project. Materials Data on CdC12(S2N3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706795

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                    The Materials Project. 2019.  
"Materials Data on CdC12(S2N3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706795.  https://www.osti.gov/servlets/purl/1706795. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1706795,

  title        = {Materials Data on CdC12(S2N3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)2CdC6(NS)4(C2N)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two methane molecules; and one CdC6(NS)4 ribbon oriented in the (1, 0, 0) direction. In the CdC6(NS)4 ribbon, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.25 Å) and two longer (2.44 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.84 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.79 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C2+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C2+ 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 C2+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two C2+ atoms.},

  doi          = {10.17188/1706795},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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