Materials Data on Zr(FeGe)6 by Materials Project

doi:10.17188/1316330

Title: Materials Data on Zr(FeGe)6 by Materials Project

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Abstract

Zr(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ZrFe12Ge8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.24 Å. There are two shorter (2.77 Å) and six longer (2.92 Å) Zr–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-981356

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(FeGe)6; Fe-Ge-Zr

OSTI Identifier:: 1316330

DOI:: https://doi.org/10.17188/1316330

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                    The Materials Project. Materials Data on Zr(FeGe)6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1316330.

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                    The Materials Project. Materials Data on Zr(FeGe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316330

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                    The Materials Project. 2017.  
"Materials Data on Zr(FeGe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316330.  https://www.osti.gov/servlets/purl/1316330. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1316330,

  title        = {Materials Data on Zr(FeGe)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ZrFe12Ge8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.24 Å. There are two shorter (2.77 Å) and six longer (2.92 Å) Zr–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.},

  doi          = {10.17188/1316330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1316330

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