Materials Data on Mo3C2 by Materials Project

doi:10.17188/1686538

Title: Materials Data on Mo3C2 by Materials Project

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Abstract

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo3C2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.11 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1221473

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; Mo3C2; C-Mo

OSTI Identifier:: 1686538

DOI:: https://doi.org/10.17188/1686538

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                    The Materials Project. Materials Data on Mo3C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686538.

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                    The Materials Project. Materials Data on Mo3C2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686538

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                    The Materials Project. 2020.  
"Materials Data on Mo3C2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686538.  https://www.osti.gov/servlets/purl/1686538. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1686538,

  title        = {Materials Data on Mo3C2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo3C2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.11 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1686538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686538

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