Materials Data on Tm2Fe17 by Materials Project

doi:10.17188/1205019

Title: Materials Data on Tm2Fe17 by Materials Project

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Abstract

Tm2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.93–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.95–3.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with fourteen FeTm2Fe10 cuboctahedra, edges with six equivalent FeTm3Fe9 cuboctahedra, and faces with ten FeTm2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. In the fourth Fe site,more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-30640

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; Tm2Fe17; Fe-Tm

OSTI Identifier:: 1205019

DOI:: https://doi.org/10.17188/1205019

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                    The Materials Project. Materials Data on Tm2Fe17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205019.

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                    The Materials Project. Materials Data on Tm2Fe17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205019

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                    The Materials Project. 2020.  
"Materials Data on Tm2Fe17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205019.  https://www.osti.gov/servlets/purl/1205019. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1205019,

  title        = {Materials Data on Tm2Fe17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.93–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.95–3.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with fourteen FeTm2Fe10 cuboctahedra, edges with six equivalent FeTm3Fe9 cuboctahedra, and faces with ten FeTm2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. In the fourth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å.},

  doi          = {10.17188/1205019},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205019

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