Materials Data on Nd5(FeB3)2 by Materials Project

doi:10.17188/1282143

Title: Materials Data on Nd5(FeB3)2 by Materials Project

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Abstract

Nd5Fe2B6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three neodymium molecules and three Nd2FeB3 sheets oriented in the (0, 0, 1) direction. In each Nd2FeB3 sheet, there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.73 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.75 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Nd+2.80+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-8793

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; Nd5(FeB3)2; crystal structure

OSTI Identifier:: 1282143

DOI:: https://doi.org/10.17188/1282143

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                    Materials Data on Nd5(FeB3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282143.

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                    Materials Data on Nd5(FeB3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282143

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                    2020.  
"Materials Data on Nd5(FeB3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282143.  https://www.osti.gov/servlets/purl/1282143. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1282143,

  title        = {Materials Data on Nd5(FeB3)2 by Materials Project},

  
  abstractNote = {Nd5Fe2B6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three neodymium molecules and three Nd2FeB3 sheets oriented in the (0, 0, 1) direction. In each Nd2FeB3 sheet, there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.73 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.75 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Nd+2.80+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.},

  doi          = {10.17188/1282143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1282143

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