Materials Data on CaSi2 by Materials Project

doi:10.17188/1272721

Title: Materials Data on CaSi2 by Materials Project

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Abstract

CaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Si atoms to form distorted CaSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Si bond lengths are 3.04 Å. Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent CaSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent CaSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Si–Si bond lengths are 2.40 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-8372

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; CaSi2; Ca-Si

OSTI Identifier:: 1272721

DOI:: https://doi.org/10.17188/1272721

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                    The Materials Project. Materials Data on CaSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272721.

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                    The Materials Project. Materials Data on CaSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272721

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                    The Materials Project. 2020.  
"Materials Data on CaSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272721.  https://www.osti.gov/servlets/purl/1272721. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1272721,

  title        = {Materials Data on CaSi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Si atoms to form distorted CaSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Si bond lengths are 3.04 Å. Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent CaSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent CaSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Si–Si bond lengths are 2.40 Å.},

  doi          = {10.17188/1272721},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272721

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