Materials Data on Pr7FeI12 by Materials Project

doi:10.17188/1279794

Title: Materials Data on Pr7FeI12 by Materials Project

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Abstract

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-638650

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; Pr7FeI12; Fe-I-Pr

OSTI Identifier:: 1279794

DOI:: https://doi.org/10.17188/1279794

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                    The Materials Project. Materials Data on Pr7FeI12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279794.

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                    The Materials Project. Materials Data on Pr7FeI12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279794

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                    The Materials Project. 2020.  
"Materials Data on Pr7FeI12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279794.  https://www.osti.gov/servlets/purl/1279794. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1279794,

  title        = {Materials Data on Pr7FeI12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.},

  doi          = {10.17188/1279794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279794

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