Materials Data on HfFe2 by Materials Project

doi:10.17188/1313330

Title: Materials Data on HfFe2 by Materials Project

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Abstract

HfFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.88 Å) and nine longer (2.90 Å) Hf–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Hf and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Fe–Fe bond lengths.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-956096

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; HfFe2; Fe-Hf

OSTI Identifier:: 1313330

DOI:: https://doi.org/10.17188/1313330

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                    The Materials Project. Materials Data on HfFe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313330.

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                    The Materials Project. Materials Data on HfFe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313330

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                    The Materials Project. 2020.  
"Materials Data on HfFe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313330.  https://www.osti.gov/servlets/purl/1313330. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1313330,

  title        = {Materials Data on HfFe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.88 Å) and nine longer (2.90 Å) Hf–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Hf and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1313330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313330

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