Materials Data on Zr(Fe2Si)2 by Materials Project

doi:10.17188/1194991

Title: Materials Data on Zr(Fe2Si)2 by Materials Project

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Abstract

ZrFe4Si2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.03 Å) and eight longer (3.13 Å) Zr–Fe bond lengths. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.58 Å. There are one shorter (2.31 Å) and two longer (2.35 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-19792

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; Zr(Fe2Si)2; Fe-Si-Zr

OSTI Identifier:: 1194991

DOI:: https://doi.org/10.17188/1194991

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                    The Materials Project. Materials Data on Zr(Fe2Si)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194991.

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                    The Materials Project. Materials Data on Zr(Fe2Si)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194991

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                    The Materials Project. 2020.  
"Materials Data on Zr(Fe2Si)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194991.  https://www.osti.gov/servlets/purl/1194991. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1194991,

  title        = {Materials Data on Zr(Fe2Si)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrFe4Si2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.03 Å) and eight longer (3.13 Å) Zr–Fe bond lengths. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.58 Å. There are one shorter (2.31 Å) and two longer (2.35 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Fe atoms.},

  doi          = {10.17188/1194991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1194991

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