Materials Data on Pr4RuI5 by Materials Project

doi:10.17188/1202800

Title: Materials Data on Pr4RuI5 by Materials Project

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Abstract

Pr4RuI5 crystallizes in the monoclinic C2/m 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 one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-28736

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; Pr4RuI5; I-Pr-Ru

OSTI Identifier:: 1202800

DOI:: https://doi.org/10.17188/1202800

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                    The Materials Project. Materials Data on Pr4RuI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202800.

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                    The Materials Project. Materials Data on Pr4RuI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202800

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                    The Materials Project. 2020.  
"Materials Data on Pr4RuI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202800.  https://www.osti.gov/servlets/purl/1202800. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1202800,

  title        = {Materials Data on Pr4RuI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4RuI5 crystallizes in the monoclinic C2/m 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 one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.},

  doi          = {10.17188/1202800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202800

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