Materials Data on ScAlCO by Materials Project

doi:10.17188/1313972

Title: Materials Data on ScAlCO by Materials Project

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Abstract

ScAlOC crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.40 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlC3O tetrahedra and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.15 Å. Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six ScC6 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. All Al–C bond lengths are 2.03 Å. The Al–O bond length is 1.86 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent OSc3Al tetrahedra, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedralmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-972937

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; ScAlCO; Al-C-O-Sc

OSTI Identifier:: 1313972

DOI:: https://doi.org/10.17188/1313972

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                    The Materials Project. Materials Data on ScAlCO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313972.

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                    The Materials Project. Materials Data on ScAlCO by Materials Project.  United States.  doi:https://doi.org/10.17188/1313972

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                    The Materials Project. 2020.  
"Materials Data on ScAlCO by Materials Project".  United States.  doi:https://doi.org/10.17188/1313972.  https://www.osti.gov/servlets/purl/1313972. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1313972,

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

  author       = {The Materials Project},

  abstractNote = {ScAlOC crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.40 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlC3O tetrahedra and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.15 Å. Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six ScC6 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. All Al–C bond lengths are 2.03 Å. The Al–O bond length is 1.86 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent OSc3Al tetrahedra, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form distorted OSc3Al tetrahedra that share corners with three equivalent CSc3Al3 octahedra, corners with nine equivalent OSc3Al tetrahedra, and edges with three equivalent OSc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°.},

  doi          = {10.17188/1313972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313972

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