Materials Data on Nb4AlC3 by Materials Project

doi:10.17188/1205360

Title: Materials Data on Nb4AlC3 by Materials Project

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Abstract

Nb4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+2.25+ site, Nb+2.25+ 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. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.25+ 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 Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

Publication Date:: 2017-05-09

Other Number(s):: mp-3103

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-C-Nb; Nb4AlC3; crystal structure

OSTI Identifier:: 1205360

DOI:: https://doi.org/10.17188/1205360

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                    Materials Data on Nb4AlC3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1205360.

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                    Materials Data on Nb4AlC3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205360

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                    2017.  
"Materials Data on Nb4AlC3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205360.  https://www.osti.gov/servlets/purl/1205360. Pub date:Tue May 09 04:00:00 UTC 2017

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@article{osti_1205360,

  title        = {Materials Data on Nb4AlC3 by Materials Project},

  
  abstractNote = {Nb4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+2.25+ site, Nb+2.25+ 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. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.25+ 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 Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.},

  doi          = {10.17188/1205360},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1205360

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