Materials Data on MgGa3 by Materials Project

doi:10.17188/1729154

Title: Materials Data on MgGa3 by Materials Project

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Abstract

MgGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with twenty-four GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with eight equivalent GaMg4Ga4 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with six equivalent GaMg4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.05 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form GaMg4Ga8 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with twenty GaMg4Ga8 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, faces with four equivalent GaMg4Ga8 cuboctahedra, and faces with six equivalent MgGa12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent Mg and four equivalent Ga atoms to form distorted GaMg4Ga4 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with sixteen GaMg4Ga8 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, and faces with six equivalent GaMg4Ga4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1185866

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; MgGa3; Ga-Mg

OSTI Identifier:: 1729154

DOI:: https://doi.org/10.17188/1729154

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                    The Materials Project. Materials Data on MgGa3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729154.

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                    The Materials Project. Materials Data on MgGa3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729154

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                    The Materials Project. 2020.  
"Materials Data on MgGa3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729154.  https://www.osti.gov/servlets/purl/1729154. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729154,

  title        = {Materials Data on MgGa3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with twenty-four GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with eight equivalent GaMg4Ga4 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with six equivalent GaMg4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.05 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form GaMg4Ga8 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with twenty GaMg4Ga8 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, faces with four equivalent GaMg4Ga8 cuboctahedra, and faces with six equivalent MgGa12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent Mg and four equivalent Ga atoms to form distorted GaMg4Ga4 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with sixteen GaMg4Ga8 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, and faces with six equivalent GaMg4Ga4 cuboctahedra.},

  doi          = {10.17188/1729154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1729154

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