Materials Data on CdC2(SN)2 by Materials Project

doi:10.17188/1264859

Title: Materials Data on CdC2(SN)2 by Materials Project

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Abstract

CdC2(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing CdS4N2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.25 Å) and one longer (2.26 Å) Cd–N bond lengths. There are a spread of Cd–S bond distances ranging from 2.77–2.90 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.64 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 1.18 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-540903

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; CdC2(SN)2; C-Cd-N-S

OSTI Identifier:: 1264859

DOI:: https://doi.org/10.17188/1264859

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                    The Materials Project. Materials Data on CdC2(SN)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264859.

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                    The Materials Project. Materials Data on CdC2(SN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264859

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                    The Materials Project. 2020.  
"Materials Data on CdC2(SN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264859.  https://www.osti.gov/servlets/purl/1264859. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1264859,

  title        = {Materials Data on CdC2(SN)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC2(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing CdS4N2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.25 Å) and one longer (2.26 Å) Cd–N bond lengths. There are a spread of Cd–S bond distances ranging from 2.77–2.90 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.64 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 1.18 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom.},

  doi          = {10.17188/1264859},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264859

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