Materials Data on Fe3Re by Materials Project

doi:10.17188/1310514

Title: Materials Data on Fe3Re by Materials Project

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Abstract

ReFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve Fe atoms to form ReFe12 cuboctahedra that share corners with six equivalent ReFe12 cuboctahedra, corners with twelve equivalent FeFe8Re4 cuboctahedra, edges with eighteen FeFe8Re4 cuboctahedra, faces with eight equivalent ReFe12 cuboctahedra, and faces with twelve FeFe8Re4 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.55 Å) Re–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Re and eight Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded to four equivalent Re and eight equivalent Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve equivalent FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-865212

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; Fe3Re; Fe-Re

OSTI Identifier:: 1310514

DOI:: https://doi.org/10.17188/1310514

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                    The Materials Project. Materials Data on Fe3Re by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1310514.

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                    The Materials Project. Materials Data on Fe3Re by Materials Project.  United States.  doi:https://doi.org/10.17188/1310514

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                    The Materials Project. 2020.  
"Materials Data on Fe3Re by Materials Project".  United States.  doi:https://doi.org/10.17188/1310514.  https://www.osti.gov/servlets/purl/1310514. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1310514,

  title        = {Materials Data on Fe3Re by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve Fe atoms to form ReFe12 cuboctahedra that share corners with six equivalent ReFe12 cuboctahedra, corners with twelve equivalent FeFe8Re4 cuboctahedra, edges with eighteen FeFe8Re4 cuboctahedra, faces with eight equivalent ReFe12 cuboctahedra, and faces with twelve FeFe8Re4 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.55 Å) Re–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Re and eight Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded to four equivalent Re and eight equivalent Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve equivalent FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra.},

  doi          = {10.17188/1310514},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1310514

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