Materials Data on Al4CO4 by Materials Project

doi:10.17188/1189727

Title: Materials Data on Al4CO4 by Materials Project

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Abstract

Al4O4C 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 in a distorted rectangular see-saw-like geometry to one C4- and three O2- atoms. The Al–C bond length is 1.91 Å. There are a spread of Al–O bond distances ranging from 1.81–1.87 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.95 Å. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.97 Å. There is two shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. C4- is bonded in a tetrahedral geometry to four Al3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-13703

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; Al4CO4; Al-C-O

OSTI Identifier:: 1189727

DOI:: https://doi.org/10.17188/1189727

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                    The Materials Project. Materials Data on Al4CO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189727.

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                    The Materials Project. Materials Data on Al4CO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189727

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                    The Materials Project. 2020.  
"Materials Data on Al4CO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189727.  https://www.osti.gov/servlets/purl/1189727. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1189727,

  title        = {Materials Data on Al4CO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al4O4C 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 in a distorted rectangular see-saw-like geometry to one C4- and three O2- atoms. The Al–C bond length is 1.91 Å. There are a spread of Al–O bond distances ranging from 1.81–1.87 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.95 Å. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.97 Å. There is two shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. C4- is bonded in a tetrahedral geometry to four Al3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.},

  doi          = {10.17188/1189727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189727

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