Materials Data on SiAs2 by Materials Project

doi:10.17188/1196536

Title: Materials Data on SiAs2 by Materials Project

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Abstract

SiAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent As2- atoms to form SiAs6 octahedra that share corners with twelve equivalent SiAs6 octahedra and corners with six equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–As bond lengths are 2.55 Å. As2- is bonded to three equivalent Si4+ and one As2- atom to form distorted AsSi3As tetrahedra that share corners with three equivalent SiAs6 octahedra and corners with fifteen equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.45 Å.

Authors:: The Materials Project

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

Other Number(s):: mp-21268

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; SiAs2; As-Si

OSTI Identifier:: 1196536

DOI:: https://doi.org/10.17188/1196536

Citation Formats


                    The Materials Project. Materials Data on SiAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196536.

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                    The Materials Project. Materials Data on SiAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196536

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                    The Materials Project. 2020.  
"Materials Data on SiAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196536.  https://www.osti.gov/servlets/purl/1196536. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1196536,

  title        = {Materials Data on SiAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SiAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent As2- atoms to form SiAs6 octahedra that share corners with twelve equivalent SiAs6 octahedra and corners with six equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–As bond lengths are 2.55 Å. As2- is bonded to three equivalent Si4+ and one As2- atom to form distorted AsSi3As tetrahedra that share corners with three equivalent SiAs6 octahedra and corners with fifteen equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.45 Å.},

  doi          = {10.17188/1196536},

  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/10.17188/1196536

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