Materials Data on TaFe2 by Materials Project

doi:10.17188/1274236

Title: Materials Data on TaFe2 by Materials Project

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Abstract

TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-568077

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; TaFe2; Fe-Ta

OSTI Identifier:: 1274236

DOI:: https://doi.org/10.17188/1274236

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                    The Materials Project. Materials Data on TaFe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274236.

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                    The Materials Project. Materials Data on TaFe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274236

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                    The Materials Project. 2020.  
"Materials Data on TaFe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274236.  https://www.osti.gov/servlets/purl/1274236. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1274236,

  title        = {Materials Data on TaFe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1274236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274236

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