Materials Data on CdH8C4(S2N3)2 by Materials Project

doi:10.17188/1200026

Title: Materials Data on CdH8C4(S2N3)2 by Materials Project

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Abstract

CdC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing CdS4N2 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.89 Å) Cd–S bond lengths. 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 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Bothmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-24307

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; CdH8C4(S2N3)2; C-Cd-H-N-S

OSTI Identifier:: 1200026

DOI:: https://doi.org/10.17188/1200026

Citation Formats


                    The Materials Project. Materials Data on CdH8C4(S2N3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200026.

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                    The Materials Project. Materials Data on CdH8C4(S2N3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200026

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                    The Materials Project. 2020.  
"Materials Data on CdH8C4(S2N3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200026.  https://www.osti.gov/servlets/purl/1200026. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1200026,

  title        = {Materials Data on CdH8C4(S2N3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing CdS4N2 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.89 Å) Cd–S bond lengths. 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 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. 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 bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are four 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one C4+ atom.},

  doi          = {10.17188/1200026},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200026

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