Materials Data on NdErFe17 by Materials Project

doi:10.17188/1759542

Title: Materials Data on NdErFe17 by Materials Project

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Abstract

ErNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1220213

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; NdErFe17; Er-Fe-Nd

OSTI Identifier:: 1759542

DOI:: https://doi.org/10.17188/1759542

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                    The Materials Project. Materials Data on NdErFe17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759542.

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                    The Materials Project. Materials Data on NdErFe17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759542

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                    The Materials Project. 2020.  
"Materials Data on NdErFe17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759542.  https://www.osti.gov/servlets/purl/1759542. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759542,

  title        = {Materials Data on NdErFe17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms.},

  doi          = {10.17188/1759542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759542

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