Materials Data on Al4C3 by Materials Project

doi:10.17188/1191455

Title: Materials Data on Al4C3 by Materials Project

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Abstract

Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1591

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; Al4C3; Al-C

OSTI Identifier:: 1191455

DOI:: https://doi.org/10.17188/1191455

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                    The Materials Project. Materials Data on Al4C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191455.

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                    The Materials Project. Materials Data on Al4C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191455

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                    The Materials Project. 2020.  
"Materials Data on Al4C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191455.  https://www.osti.gov/servlets/purl/1191455. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1191455,

  title        = {Materials Data on Al4C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.},

  doi          = {10.17188/1191455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191455

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