Materials Data on GaFe3As by Materials Project

doi:10.17188/1732769

Title: Materials Data on GaFe3As by Materials Project

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Abstract

Fe3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe, three equivalent Ga, and three equivalent As atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. All Fe–Ga bond lengths are 2.64 Å. All Fe–As bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing FeGa3Fe6As2 trigonal bipyramids. All Fe–Ga bond lengths are 2.34 Å. Both Fe–As bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to nine Fe atoms. As is bonded in a 8-coordinate geometry to eight Fe atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1224901

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; GaFe3As; As-Fe-Ga

OSTI Identifier:: 1732769

DOI:: https://doi.org/10.17188/1732769

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                    The Materials Project. Materials Data on GaFe3As by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732769.

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                    The Materials Project. Materials Data on GaFe3As by Materials Project.  United States.  doi:https://doi.org/10.17188/1732769

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                    The Materials Project. 2019.  
"Materials Data on GaFe3As by Materials Project".  United States.  doi:https://doi.org/10.17188/1732769.  https://www.osti.gov/servlets/purl/1732769. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1732769,

  title        = {Materials Data on GaFe3As by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe, three equivalent Ga, and three equivalent As atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. All Fe–Ga bond lengths are 2.64 Å. All Fe–As bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing FeGa3Fe6As2 trigonal bipyramids. All Fe–Ga bond lengths are 2.34 Å. Both Fe–As bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to nine Fe atoms. As is bonded in a 8-coordinate geometry to eight Fe atoms.},

  doi          = {10.17188/1732769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732769

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