Materials Data on SmY3Fe34 by Materials Project

doi:10.17188/1715151

Title: Materials Data on SmY3Fe34 by Materials Project

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Abstract

SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third Fe site, Fe ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1219085

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; SmY3Fe34; Fe-Sm-Y

OSTI Identifier:: 1715151

DOI:: https://doi.org/10.17188/1715151

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                    The Materials Project. Materials Data on SmY3Fe34 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715151.

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                    The Materials Project. Materials Data on SmY3Fe34 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715151

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                    The Materials Project. 2020.  
"Materials Data on SmY3Fe34 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715151.  https://www.osti.gov/servlets/purl/1715151. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1715151,

  title        = {Materials Data on SmY3Fe34 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1715151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1715151

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