Materials Data on PrGaSi by Materials Project

doi:10.17188/1672322

Title: Materials Data on PrGaSi by Materials Project

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Abstract

PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1219972

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; PrGaSi; Ga-Pr-Si

OSTI Identifier:: 1672322

DOI:: https://doi.org/10.17188/1672322

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                    The Materials Project. Materials Data on PrGaSi by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672322.

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                    The Materials Project. Materials Data on PrGaSi by Materials Project.  United States.  doi:https://doi.org/10.17188/1672322

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                    The Materials Project. 2020.  
"Materials Data on PrGaSi by Materials Project".  United States.  doi:https://doi.org/10.17188/1672322.  https://www.osti.gov/servlets/purl/1672322. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1672322,

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

  author       = {The Materials Project},

  abstractNote = {PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.},

  doi          = {10.17188/1672322},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672322

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