Materials Data on Pr2I5 by Materials Project

doi:10.17188/1199019

Title: Materials Data on Pr2I5 by Materials Project

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Abstract

Pr2I5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2I5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven I atoms to form a mixture of distorted edge and face-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.23–3.37 Å. In the second Pr site, Pr is bonded to seven I atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.18–3.45 Å. There are five inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-22854

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; I-Pr; Pr2I5; crystal structure

OSTI Identifier:: 1199019

DOI:: https://doi.org/10.17188/1199019

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                    Materials Data on Pr2I5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199019.

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                    Materials Data on Pr2I5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199019

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                    2020.  
"Materials Data on Pr2I5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199019.  https://www.osti.gov/servlets/purl/1199019. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1199019,

  title        = {Materials Data on Pr2I5 by Materials Project},

  
  abstractNote = {Pr2I5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2I5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven I atoms to form a mixture of distorted edge and face-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.23–3.37 Å. In the second Pr site, Pr is bonded to seven I atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.18–3.45 Å. There are five inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.},

  doi          = {10.17188/1199019},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199019

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