Materials Data on GaNi3As by Materials Project

doi:10.17188/1711600

Title: Materials Data on GaNi3As by Materials Project

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Abstract

Ni3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Ga, and three equivalent As atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.60 Å. All Ni–Ga bond lengths are 2.60 Å. All Ni–As bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to six equivalent Ni, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing NiGa3Ni6As2 trigonal bipyramids. All Ni–Ga bond lengths are 2.28 Å. Both Ni–As bond lengths are 2.44 Å. Ga is bonded in a 3-coordinate geometry to nine Ni atoms. As is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1224813

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; GaNi3As; As-Ga-Ni

OSTI Identifier:: 1711600

DOI:: https://doi.org/10.17188/1711600

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                    The Materials Project. Materials Data on GaNi3As by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711600.

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                    The Materials Project. Materials Data on GaNi3As by Materials Project.  United States.  doi:https://doi.org/10.17188/1711600

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                    The Materials Project. 2019.  
"Materials Data on GaNi3As by Materials Project".  United States.  doi:https://doi.org/10.17188/1711600.  https://www.osti.gov/servlets/purl/1711600. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1711600,

  title        = {Materials Data on GaNi3As by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Ga, and three equivalent As atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.60 Å. All Ni–Ga bond lengths are 2.60 Å. All Ni–As bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to six equivalent Ni, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing NiGa3Ni6As2 trigonal bipyramids. All Ni–Ga bond lengths are 2.28 Å. Both Ni–As bond lengths are 2.44 Å. Ga is bonded in a 3-coordinate geometry to nine Ni atoms. As is bonded in a 8-coordinate geometry to eight Ni atoms.},

  doi          = {10.17188/1711600},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1711600

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