Materials Data on Pr6ZnFe13 by Materials Project

doi:10.17188/1679351

Title: Materials Data on Pr6ZnFe13 by Materials Project

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Abstract

Pr6Fe13Zn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Zn atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.34 Å. Both Pr–Zn bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Zn atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Zn bond length is 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. Allmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1197005

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; crystal structure; Fe-Pr-Zn; Pr6ZnFe13

OSTI Identifier:: 1679351

DOI:: https://doi.org/10.17188/1679351

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                    Materials Data on Pr6ZnFe13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679351.

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                    Materials Data on Pr6ZnFe13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679351

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                    2019.  
"Materials Data on Pr6ZnFe13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679351.  https://www.osti.gov/servlets/purl/1679351. Pub date:Fri Jan 11 19:00:00 EST 2019

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@article{osti_1679351,

  title        = {Materials Data on Pr6ZnFe13 by Materials Project},

  
  abstractNote = {Pr6Fe13Zn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Zn atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.34 Å. Both Pr–Zn bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Zn atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Zn bond length is 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Zn is bonded in a distorted q6 geometry to ten Pr atoms.},

  doi          = {10.17188/1679351},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1679351

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