Materials Data on Sm2Cr2Fe15 by Materials Project

doi:10.17188/1207580

Title: Materials Data on Sm2Cr2Fe15 by Materials Project

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Abstract

Sm2Cr2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 2.97–3.28 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.63–2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-three FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with twenty FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-two FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with eighteen FeSm3CrFe8 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded to two equivalent Sm, twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-3890

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; Sm2Cr2Fe15; Cr-Fe-Sm

OSTI Identifier:: 1207580

DOI:: https://doi.org/10.17188/1207580

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                    The Materials Project. Materials Data on Sm2Cr2Fe15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207580.

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                    The Materials Project. Materials Data on Sm2Cr2Fe15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207580

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                    The Materials Project. 2020.  
"Materials Data on Sm2Cr2Fe15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207580.  https://www.osti.gov/servlets/purl/1207580. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1207580,

  title        = {Materials Data on Sm2Cr2Fe15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2Cr2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 2.97–3.28 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.63–2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-three FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with twenty FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-two FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with eighteen FeSm3CrFe8 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-four FeSm2Cr2Fe8 cuboctahedra, edges with five FeSm2Cr2Fe8 cuboctahedra, and faces with twenty-one FeSm3CrFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å.},

  doi          = {10.17188/1207580},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207580

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