Materials Data on Zn13Fe by Materials Project

doi:10.17188/1192396

Title: Materials Data on Zn13Fe by Materials Project

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Abstract

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Znmore »« less

Publication Date:: 2020-07-16

Other Number(s):: mp-1722

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-Zn; Zn13Fe; crystal structure

OSTI Identifier:: 1192396

DOI:: https://doi.org/10.17188/1192396

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                    Materials Data on Zn13Fe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192396.

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                    Materials Data on Zn13Fe by Materials Project.  United States.  doi:https://doi.org/10.17188/1192396

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                    2020.  
"Materials Data on Zn13Fe by Materials Project".  United States.  doi:https://doi.org/10.17188/1192396.  https://www.osti.gov/servlets/purl/1192396. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1192396,

  title        = {Materials Data on Zn13Fe by Materials Project},

  
  abstractNote = {FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Zn–Zn bond lengths.},

  doi          = {10.17188/1192396},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192396

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