Materials Data on ThFe5 by Materials Project

doi:10.17188/1201257

Title: Materials Data on ThFe5 by Materials Project

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Abstract

ThFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.24 Å) Th–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Th and six equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe6 cuboctahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-2689

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; ThFe5; Fe-Th

OSTI Identifier:: 1201257

DOI:: https://doi.org/10.17188/1201257

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                    The Materials Project. Materials Data on ThFe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201257.

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                    The Materials Project. Materials Data on ThFe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201257

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                    The Materials Project. 2020.  
"Materials Data on ThFe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201257.  https://www.osti.gov/servlets/purl/1201257. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201257,

  title        = {Materials Data on ThFe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.24 Å) Th–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Th and six equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe6 cuboctahedra.},

  doi          = {10.17188/1201257},

  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/10.17188/1201257

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