Materials Data on Nd5(FeB)18 by Materials Project

doi:10.17188/1281012

Title: Materials Data on Nd5(FeB)18 by Materials Project

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Abstract

Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+more »« less

Publication Date:: Sat Mar 01 04:00:00 UTC 2014

Other Number(s):: mp-650968

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(FeB)18; crystal structure

OSTI Identifier:: 1281012

DOI:: https://doi.org/10.17188/1281012

Citation Formats


                    Materials Data on Nd5(FeB)18 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281012.

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                    Materials Data on Nd5(FeB)18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281012

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                    2014.  
"Materials Data on Nd5(FeB)18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281012.  https://www.osti.gov/servlets/purl/1281012. Pub date:Sat Mar 01 04:00:00 UTC 2014

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@article{osti_1281012,

  title        = {Materials Data on Nd5(FeB)18 by Materials Project},

  
  abstractNote = {Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.39 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.39 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.21 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the second B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. In the fourth B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the fifth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the eighth B3- site, B3- is bonded in a 8-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the ninth B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Nd3+, five Fe+2.17+, and one B3- atom.},

  doi          = {10.17188/1281012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Mar 01 04:00:00 UTC 2014},

  month        = {Sat Mar 01 04:00:00 UTC 2014}

}

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DOI: https://doi.org/10.17188/1281012

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