Materials Data on Pr6Fe13Si by Materials Project

doi:10.17188/1313316

Title: Materials Data on Pr6Fe13Si by Materials Project

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Abstract

Pr6Fe13Si 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 Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.33 Å. Both Pr–Si bond lengths are 3.32 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.26 Å. The Pr–Si bond length is 3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-9537

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; Pr6Fe13Si; Fe-Pr-Si

OSTI Identifier:: 1313316

DOI:: https://doi.org/10.17188/1313316

Citation Formats


                    The Materials Project. Materials Data on Pr6Fe13Si by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313316.

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                    The Materials Project. Materials Data on Pr6Fe13Si by Materials Project.  United States.  doi:https://doi.org/10.17188/1313316

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                    The Materials Project. 2020.  
"Materials Data on Pr6Fe13Si by Materials Project".  United States.  doi:https://doi.org/10.17188/1313316.  https://www.osti.gov/servlets/purl/1313316. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1313316,

  title        = {Materials Data on Pr6Fe13Si by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr6Fe13Si 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 Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.33 Å. Both Pr–Si bond lengths are 3.32 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.26 Å. The Pr–Si bond length is 3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the third 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 2.49–2.65 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Pr atoms.},

  doi          = {10.17188/1313316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313316

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