Materials Data on Nd(Fe2B)6 by Materials Project

doi:10.17188/1280077

Title: Materials Data on Nd(Fe2B)6 by Materials Project

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Abstract

NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.

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

Other Number(s):: mp-641957

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Fe-Nd; Nd(Fe2B)6; crystal structure

OSTI Identifier:: 1280077

DOI:: https://doi.org/10.17188/1280077

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                    Materials Data on Nd(Fe2B)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280077.

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                    Materials Data on Nd(Fe2B)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280077

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                    2020.  
"Materials Data on Nd(Fe2B)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280077.  https://www.osti.gov/servlets/purl/1280077. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1280077,

  title        = {Materials Data on Nd(Fe2B)6 by Materials Project},

  
  abstractNote = {NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.},

  doi          = {10.17188/1280077},

  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/10.17188/1280077

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