Materials Data on Sc3Co2Si3 by Materials Project

doi:10.17188/1316955

Title: Materials Data on Sc3Co2Si3 by Materials Project

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Abstract

Sc3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.70–3.05 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.90 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bondmore » length is 2.49 Å.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-9901

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; Sc3Co2Si3; Co-Sc-Si

OSTI Identifier:: 1316955

DOI:: https://doi.org/10.17188/1316955

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                    The Materials Project. Materials Data on Sc3Co2Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316955.

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                    The Materials Project. Materials Data on Sc3Co2Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316955

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                    The Materials Project. 2020.  
"Materials Data on Sc3Co2Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316955.  https://www.osti.gov/servlets/purl/1316955. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316955,

  title        = {Materials Data on Sc3Co2Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.70–3.05 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.90 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å.},

  doi          = {10.17188/1316955},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316955

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