Materials Data on Zr6Fe16Si7 by Materials Project

doi:10.17188/1751241

Title: Materials Data on Zr6Fe16Si7 by Materials Project

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Abstract

Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.77 Å) and four longer (2.88 Å) Zr–Fe bond lengths. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six Fe, and three equivalent Si atoms. There are three shorter (2.39 Å) and three longer (2.47 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.34 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Zr, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.80 Å. There are one shorter (2.42 Å) and three longer (2.50 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zr and eight Fe atoms to form a mixture of corner and face-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1192960

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; Zr6Fe16Si7; Fe-Si-Zr

OSTI Identifier:: 1751241

DOI:: https://doi.org/10.17188/1751241

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                    The Materials Project. Materials Data on Zr6Fe16Si7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751241.

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                    The Materials Project. Materials Data on Zr6Fe16Si7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751241

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                    The Materials Project. 2020.  
"Materials Data on Zr6Fe16Si7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751241.  https://www.osti.gov/servlets/purl/1751241. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751241,

  title        = {Materials Data on Zr6Fe16Si7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.77 Å) and four longer (2.88 Å) Zr–Fe bond lengths. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six Fe, and three equivalent Si atoms. There are three shorter (2.39 Å) and three longer (2.47 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.34 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Zr, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.80 Å. There are one shorter (2.42 Å) and three longer (2.50 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zr and eight Fe atoms to form a mixture of corner and face-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.},

  doi          = {10.17188/1751241},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751241

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