Materials Data on Nb4C3 by Materials Project

doi:10.17188/1679151

Title: Materials Data on Nb4C3 by Materials Project

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Abstract

Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1220515

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; Nb4C3; C-Nb

OSTI Identifier:: 1679151

DOI:: https://doi.org/10.17188/1679151

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                    The Materials Project. Materials Data on Nb4C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679151.

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                    The Materials Project. Materials Data on Nb4C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679151

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                    The Materials Project. 2020.  
"Materials Data on Nb4C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679151.  https://www.osti.gov/servlets/purl/1679151. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1679151,

  title        = {Materials Data on Nb4C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.},

  doi          = {10.17188/1679151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679151

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