Materials Data on CaAlSi by Materials Project

doi:10.17188/1273747

Title: Materials Data on CaAlSi by Materials Project

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Abstract

CaAlSi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.43 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.42 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.25 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edgemore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-567191

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; CaAlSi; Al-Ca-Si

OSTI Identifier:: 1273747

DOI:: https://doi.org/10.17188/1273747

Citation Formats


                    The Materials Project. Materials Data on CaAlSi by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273747.

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                    The Materials Project. Materials Data on CaAlSi by Materials Project.  United States.  doi:https://doi.org/10.17188/1273747

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                    The Materials Project. 2020.  
"Materials Data on CaAlSi by Materials Project".  United States.  doi:https://doi.org/10.17188/1273747.  https://www.osti.gov/servlets/purl/1273747. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1273747,

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

  author       = {The Materials Project},

  abstractNote = {CaAlSi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.43 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.42 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.25 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.24 Å) Ca–Al bond lengths. There are three shorter (3.25 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fifth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.09 Å) and three longer (3.10 Å) Ca–Al bond lengths. All Ca–Si bond lengths are 3.35 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fifth Si site, Si is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Al atoms.},

  doi          = {10.17188/1273747},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273747

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