Materials Data on NaGa4 by Materials Project

doi:10.17188/1208242

Title: Materials Data on NaGa4 by Materials Project

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Abstract

NaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to sixteen Ga atoms to form distorted NaGa16 hexagonal bipyramids that share edges with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with twelve equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are eight shorter (3.27 Å) and eight longer (3.55 Å) Na–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Na and eight Ga atoms to form distorted GaNa4Ga8 cuboctahedra that share corners with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with two equivalent GaNa4Ga8 cuboctahedra, edges with eight equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Na and five Ga atoms. The Ga–Ga bond length is 2.50 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-454

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; NaGa4; Ga-Na

OSTI Identifier:: 1208242

DOI:: https://doi.org/10.17188/1208242

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                    The Materials Project. Materials Data on NaGa4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208242.

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                    The Materials Project. Materials Data on NaGa4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208242

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                    The Materials Project. 2020.  
"Materials Data on NaGa4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208242.  https://www.osti.gov/servlets/purl/1208242. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208242,

  title        = {Materials Data on NaGa4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to sixteen Ga atoms to form distorted NaGa16 hexagonal bipyramids that share edges with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with twelve equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are eight shorter (3.27 Å) and eight longer (3.55 Å) Na–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Na and eight Ga atoms to form distorted GaNa4Ga8 cuboctahedra that share corners with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with two equivalent GaNa4Ga8 cuboctahedra, edges with eight equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Na and five Ga atoms. The Ga–Ga bond length is 2.50 Å.},

  doi          = {10.17188/1208242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208242

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