Materials Data on Sm2Fe17 by Materials Project

doi:10.17188/1190583

Title: Materials Data on Sm2Fe17 by Materials Project

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Abstract

Sm2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with six equivalent FeSm3Fe9 cuboctahedra, and faces with ten FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the third Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1426

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; Sm2Fe17; Fe-Sm

OSTI Identifier:: 1190583

DOI:: https://doi.org/10.17188/1190583

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                    The Materials Project. Materials Data on Sm2Fe17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190583.

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                    The Materials Project. Materials Data on Sm2Fe17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190583

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                    The Materials Project. 2020.  
"Materials Data on Sm2Fe17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190583.  https://www.osti.gov/servlets/purl/1190583. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1190583,

  title        = {Materials Data on Sm2Fe17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with six equivalent FeSm3Fe9 cuboctahedra, and faces with ten FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the third Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.},

  doi          = {10.17188/1190583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1190583

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