Materials Data on Cs3MoC6(SN2)3 by Materials Project

doi:10.17188/1283246

Title: Materials Data on Cs3MoC6(SN2)3 by Materials Project

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Abstract

(Cs)3MoC6(N2S)3 crystallizes in the hexagonal P-6m2 space group. The structure is one-dimensional and consists of three cesium molecules and one MoC6(N2S)3 ribbon oriented in the (0, 0, 1) direction. In the MoC6(N2S)3 ribbon, Mo5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.07 Å. C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.84 Å. N3- is bonded in a linear geometry to one Mo5+ and one C+2.67+ atom. S2- is bonded in a distorted bent 150 degrees geometry to two equivalent C+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-677061

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; Cs3MoC6(SN2)3; C-Cs-Mo-N-S

OSTI Identifier:: 1283246

DOI:: https://doi.org/10.17188/1283246

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                    The Materials Project. Materials Data on Cs3MoC6(SN2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283246.

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                    The Materials Project. Materials Data on Cs3MoC6(SN2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283246

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                    The Materials Project. 2020.  
"Materials Data on Cs3MoC6(SN2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283246.  https://www.osti.gov/servlets/purl/1283246. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283246,

  title        = {Materials Data on Cs3MoC6(SN2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cs)3MoC6(N2S)3 crystallizes in the hexagonal P-6m2 space group. The structure is one-dimensional and consists of three cesium molecules and one MoC6(N2S)3 ribbon oriented in the (0, 0, 1) direction. In the MoC6(N2S)3 ribbon, Mo5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.07 Å. C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.84 Å. N3- is bonded in a linear geometry to one Mo5+ and one C+2.67+ atom. S2- is bonded in a distorted bent 150 degrees geometry to two equivalent C+2.67+ atoms.},

  doi          = {10.17188/1283246},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283246

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