Materials Data on Sc7CoBr12 by Materials Project

doi:10.17188/1674689

Title: Materials Data on Sc7CoBr12 by Materials Project

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Abstract

Sc7CoBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing ScCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Sc–Co bond length is 2.42 Å. There are a spread of Sc–Br bond distances ranging from 2.71–3.04 Å. In the second Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.68 Å. Co is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1189869

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; Sc7CoBr12; Br-Co-Sc

OSTI Identifier:: 1674689

DOI:: https://doi.org/10.17188/1674689

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                    The Materials Project. Materials Data on Sc7CoBr12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1674689.

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                    The Materials Project. Materials Data on Sc7CoBr12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674689

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                    The Materials Project. 2019.  
"Materials Data on Sc7CoBr12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674689.  https://www.osti.gov/servlets/purl/1674689. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1674689,

  title        = {Materials Data on Sc7CoBr12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc7CoBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing ScCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Sc–Co bond length is 2.42 Å. There are a spread of Sc–Br bond distances ranging from 2.71–3.04 Å. In the second Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.68 Å. Co is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.},

  doi          = {10.17188/1674689},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1674689

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