Materials Data on CaSi2 by Materials Project

doi:10.17188/1201272

Title: Materials Data on CaSi2 by Materials Project

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Abstract

CaSi2 is alpha boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.01–3.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted edge-sharing SiCa3Si3 octahedra. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-2699

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:: 1201272

DOI:: https://doi.org/10.17188/1201272

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                    The Materials Project. Materials Data on CaSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201272.

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                    The Materials Project. Materials Data on CaSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201272

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                    The Materials Project. 2020.  
"Materials Data on CaSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201272.  https://www.osti.gov/servlets/purl/1201272. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1201272,

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

  author       = {The Materials Project},

  abstractNote = {CaSi2 is alpha boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.01–3.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted edge-sharing SiCa3Si3 octahedra. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.},

  doi          = {10.17188/1201272},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201272

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