Materials Data on GaGe3 by Materials Project

doi:10.17188/1757837

Title: Materials Data on GaGe3 by Materials Project

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Abstract

GaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded to twelve Ge atoms to form GaGe12 cuboctahedra that share corners with six equivalent GaGe12 cuboctahedra, corners with twelve equivalent GeGa4Ge8 cuboctahedra, edges with eighteen GeGa4Ge8 cuboctahedra, faces with eight equivalent GaGe12 cuboctahedra, and faces with twelve GeGa4Ge8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.07 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ga and eight Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.94–3.05 Å. In the second Ge site, Ge is bonded to four equivalent Ga and eight equivalent Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve equivalent GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteenmore » GeGa4Ge8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1184140

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; GaGe3; Ga-Ge

OSTI Identifier:: 1757837

DOI:: https://doi.org/10.17188/1757837

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                    The Materials Project. Materials Data on GaGe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757837.

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                    The Materials Project. Materials Data on GaGe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757837

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                    The Materials Project. 2020.  
"Materials Data on GaGe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757837.  https://www.osti.gov/servlets/purl/1757837. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757837,

  title        = {Materials Data on GaGe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded to twelve Ge atoms to form GaGe12 cuboctahedra that share corners with six equivalent GaGe12 cuboctahedra, corners with twelve equivalent GeGa4Ge8 cuboctahedra, edges with eighteen GeGa4Ge8 cuboctahedra, faces with eight equivalent GaGe12 cuboctahedra, and faces with twelve GeGa4Ge8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.07 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ga and eight Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.94–3.05 Å. In the second Ge site, Ge is bonded to four equivalent Ga and eight equivalent Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve equivalent GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra.},

  doi          = {10.17188/1757837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757837

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