Materials Data on CrFe11Si4 by Materials Project

doi:10.17188/1751333

Title: Materials Data on CrFe11Si4 by Materials Project

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Abstract

Fe11CrSi4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.39 Å) and six longer (2.41 Å) Cr–Fe bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.41 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.42 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Fe, and four Si atoms. All Fe–Fe bond lengths are 2.44 Å. There are three shorter (2.40 Å) and one longer (2.47 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1226343

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; CrFe11Si4; Cr-Fe-Si

OSTI Identifier:: 1751333

DOI:: https://doi.org/10.17188/1751333

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                    The Materials Project. Materials Data on CrFe11Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751333.

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                    The Materials Project. Materials Data on CrFe11Si4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751333

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                    The Materials Project. 2020.  
"Materials Data on CrFe11Si4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751333.  https://www.osti.gov/servlets/purl/1751333. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751333,

  title        = {Materials Data on CrFe11Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe11CrSi4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.39 Å) and six longer (2.41 Å) Cr–Fe bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.41 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.42 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Fe, and four Si atoms. All Fe–Fe bond lengths are 2.44 Å. There are three shorter (2.40 Å) and one longer (2.47 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to three equivalent Cr, one Fe, and four equivalent Si atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six Si atoms. There are three shorter (2.79 Å) and three longer (2.80 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six equivalent Si atoms. All Fe–Si bond lengths are 2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven Fe atoms.},

  doi          = {10.17188/1751333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751333

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