Materials Data on GaNi3 by Materials Project

doi:10.17188/1759378

Title: Materials Data on GaNi3 by Materials Project

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Abstract

Ni3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form distorted NiGa4Ni8 cuboctahedra that share corners with twelve equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.60 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. All Ni–Ga bond lengths are 2.60 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1184034

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; GaNi3; Ga-Ni

OSTI Identifier:: 1759378

DOI:: https://doi.org/10.17188/1759378

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                    The Materials Project. Materials Data on GaNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759378.

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                    The Materials Project. Materials Data on GaNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759378

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                    The Materials Project. 2020.  
"Materials Data on GaNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759378.  https://www.osti.gov/servlets/purl/1759378. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759378,

  title        = {Materials Data on GaNi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form distorted NiGa4Ni8 cuboctahedra that share corners with twelve equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.60 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. All Ni–Ga bond lengths are 2.60 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra.},

  doi          = {10.17188/1759378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759378

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