Materials Data on CeYFe17 by Materials Project

doi:10.17188/1751782

Title: Materials Data on CeYFe17 by Materials Project

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Abstract

CeYFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.96–3.21 Å. Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are one shorter (2.47 Å) and one longermore » (2.57 Å) Fe–Fe bond lengths.« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1226946

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; CeYFe17; Ce-Fe-Y

OSTI Identifier:: 1751782

DOI:: https://doi.org/10.17188/1751782

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                    The Materials Project. Materials Data on CeYFe17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751782.

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                    The Materials Project. Materials Data on CeYFe17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751782

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                    The Materials Project. 2020.  
"Materials Data on CeYFe17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751782.  https://www.osti.gov/servlets/purl/1751782. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1751782,

  title        = {Materials Data on CeYFe17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeYFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.96–3.21 Å. Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1751782},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1751782

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