Materials Data on Al6C3N2 by Materials Project

doi:10.17188/1276736

Title: Materials Data on Al6C3N2 by Materials Project

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Abstract

Al6C3N2 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted edge and corner-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.14 Å. The Al–N bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.02 Å. In the third Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.21 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-5798

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; Al6C3N2; Al-C-N

OSTI Identifier:: 1276736

DOI:: https://doi.org/10.17188/1276736

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                    The Materials Project. Materials Data on Al6C3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276736.

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                    The Materials Project. Materials Data on Al6C3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276736

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                    The Materials Project. 2020.  
"Materials Data on Al6C3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276736.  https://www.osti.gov/servlets/purl/1276736. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276736,

  title        = {Materials Data on Al6C3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al6C3N2 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted edge and corner-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.14 Å. The Al–N bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.02 Å. In the third Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.21 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°.},

  doi          = {10.17188/1276736},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276736

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