Materials Data on ScFe2 by Materials Project

doi:10.17188/1684236

Title: Materials Data on ScFe2 by Materials Project

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Abstract

ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. There are three shorter (2.88 Å) and nine longer (2.89 Å) Sc–Fe bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. The Sc–Sc bond length is 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6more »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mp-1190697

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; ScFe2; Fe-Sc

OSTI Identifier:: 1684236

DOI:: https://doi.org/10.17188/1684236

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                    The Materials Project. Materials Data on ScFe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684236.

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                    The Materials Project. Materials Data on ScFe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684236

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                    The Materials Project. 2020.  
"Materials Data on ScFe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684236.  https://www.osti.gov/servlets/purl/1684236. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1684236,

  title        = {Materials Data on ScFe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. There are three shorter (2.88 Å) and nine longer (2.89 Å) Sc–Fe bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. The Sc–Sc bond length is 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1684236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1684236

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