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

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197005

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; Pr6ZnFe13; Fe-Pr-Zn

OSTI Identifier:: 1679351

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

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

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

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                    The Materials Project. 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:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1679351,

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

  author       = {The 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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