Materials Data on BaGaGe by Materials Project

doi:10.17188/1739073

Title: Materials Data on BaGaGe by Materials Project

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Abstract

Ba(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.48 Å. In the second Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.46 Å. All Ba–Ge bond lengths are 3.74 Å. Ga is bonded in a 3-coordinate geometry to six Ba and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 3-coordinate geometry to six Ba and three equivalent Ga atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1102026

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; BaGaGe; Ba-Ga-Ge

OSTI Identifier:: 1739073

DOI:: https://doi.org/10.17188/1739073

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                    The Materials Project. Materials Data on BaGaGe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739073.

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                    The Materials Project. Materials Data on BaGaGe by Materials Project.  United States.  doi:https://doi.org/10.17188/1739073

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                    The Materials Project. 2020.  
"Materials Data on BaGaGe by Materials Project".  United States.  doi:https://doi.org/10.17188/1739073.  https://www.osti.gov/servlets/purl/1739073. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1739073,

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

  author       = {The Materials Project},

  abstractNote = {Ba(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.48 Å. In the second Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.46 Å. All Ba–Ge bond lengths are 3.74 Å. Ga is bonded in a 3-coordinate geometry to six Ba and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 3-coordinate geometry to six Ba and three equivalent Ga atoms.},

  doi          = {10.17188/1739073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1739073

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