Materials Data on Zr(FeSn)6 by Materials Project

doi:10.17188/1680545

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

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Abstract

Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.

Publication Date:: Sun May 03 04:00:00 UTC 2020

Other Number(s):: mp-1207446

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-Sn-Zr; Zr(FeSn)6; crystal structure

OSTI Identifier:: 1680545

DOI:: https://doi.org/10.17188/1680545

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                    Materials Data on Zr(FeSn)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680545.

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                    Materials Data on Zr(FeSn)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680545

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                    2020.  
"Materials Data on Zr(FeSn)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680545.  https://www.osti.gov/servlets/purl/1680545. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1680545,

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

  
  abstractNote = {Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.},

  doi          = {10.17188/1680545},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 04:00:00 UTC 2020},

  month        = {Sun May 03 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1680545

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