Materials Data on Sm2Fe17N2 by Materials Project

doi:10.17188/1745206

Title: Materials Data on Sm2Fe17N2 by Materials Project

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Abstract

Sm2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.37 Å. Both Sm–N bond lengths are 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the third 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 two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10more »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1219235

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; Sm2Fe17N2; Fe-N-Sm

OSTI Identifier:: 1745206

DOI:: https://doi.org/10.17188/1745206

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                    The Materials Project. Materials Data on Sm2Fe17N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745206.

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                    The Materials Project. Materials Data on Sm2Fe17N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745206

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                    The Materials Project. 2020.  
"Materials Data on Sm2Fe17N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745206.  https://www.osti.gov/servlets/purl/1745206. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1745206,

  title        = {Materials Data on Sm2Fe17N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.37 Å. Both Sm–N bond lengths are 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the third 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 two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are two shorter (2.57 Å) and one longer (2.67 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1745206},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1745206

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