Materials Data on Al4CN3O by Materials Project

doi:10.17188/1187501

Title: Materials Data on Al4CN3O by Materials Project

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Abstract

Al4CN3O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C2-, two N+2.67-, and one O2- atom to form a mixture of distorted edge and corner-sharing AlCN2O tetrahedra. The Al–C bond length is 1.98 Å. There is one shorter (1.89 Å) and one longer (1.93 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C2- and three N+2.67- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 2.04 Å. There is two shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to one C2-, two equivalent N+2.67-, and one O2- atom to form corner-sharing AlCN2O tetrahedra. The Al–C bond length is 2.02 Å. Both Al–N bond lengths are 1.87 Å. The Al–O bond length is 1.78 Å. C2- is bonded in a tetrahedral geometry to four Al3+ atoms. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second N+2.67- site, N+2.67- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-10990

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; Al4CN3O; Al-C-N-O

OSTI Identifier:: 1187501

DOI:: https://doi.org/10.17188/1187501

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                    The Materials Project. Materials Data on Al4CN3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187501.

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                    The Materials Project. Materials Data on Al4CN3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1187501

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                    The Materials Project. 2020.  
"Materials Data on Al4CN3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1187501.  https://www.osti.gov/servlets/purl/1187501. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1187501,

  title        = {Materials Data on Al4CN3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al4CN3O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C2-, two N+2.67-, and one O2- atom to form a mixture of distorted edge and corner-sharing AlCN2O tetrahedra. The Al–C bond length is 1.98 Å. There is one shorter (1.89 Å) and one longer (1.93 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C2- and three N+2.67- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 2.04 Å. There is two shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to one C2-, two equivalent N+2.67-, and one O2- atom to form corner-sharing AlCN2O tetrahedra. The Al–C bond length is 2.02 Å. Both Al–N bond lengths are 1.87 Å. The Al–O bond length is 1.78 Å. C2- is bonded in a tetrahedral geometry to four Al3+ atoms. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second N+2.67- site, N+2.67- is bonded in a distorted T-shaped geometry to three Al3+ atoms. O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.},

  doi          = {10.17188/1187501},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187501

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