Materials Data on Pt3I8 by Materials Project

doi:10.17188/1202447

Title: Materials Data on Pt3I8 by Materials Project

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Abstract

Pt3I8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Pt+2.67+ sites. In the first Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.62–3.35 Å. In the second Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.68–2.75 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pt+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two Pt+2.67+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Pt+2.67+ atoms.

Publication Date:: 2014-02-18

Other Number(s):: mp-28320

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-Pt; Pt3I8; crystal structure

OSTI Identifier:: 1202447

DOI:: https://doi.org/10.17188/1202447

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                    Materials Data on Pt3I8 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1202447.

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                    Materials Data on Pt3I8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202447

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                    2014.  
"Materials Data on Pt3I8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202447.  https://www.osti.gov/servlets/purl/1202447. Pub date:Tue Feb 18 04:00:00 UTC 2014

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@article{osti_1202447,

  title        = {Materials Data on Pt3I8 by Materials Project},

  
  abstractNote = {Pt3I8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Pt+2.67+ sites. In the first Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.62–3.35 Å. In the second Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.68–2.75 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pt+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two Pt+2.67+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Pt+2.67+ atoms.},

  doi          = {10.17188/1202447},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1202447

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