Materials Data on ZrI4 by Materials Project

doi:10.17188/1264956

Title: Materials Data on ZrI4 by Materials Project

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Abstract

ZrI4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrI4 cluster. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form ZrI6 octahedra that share an edgeedge with one ZrI6 octahedra and an edgeedge with one ZrI5 trigonal bipyramid. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. In the second Zr4+ site, Zr4+ is bonded to five I1- atoms to form edge-sharing ZrI5 trigonal bipyramids. There are a spread of Zr–I bond distances ranging from 2.71–3.07 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth I1- site, I1- is bonded inmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-541112

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-Zr; ZrI4; crystal structure

OSTI Identifier:: 1264956

DOI:: https://doi.org/10.17188/1264956

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                    Materials Data on ZrI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264956.

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                    Materials Data on ZrI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264956

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                    2020.  
"Materials Data on ZrI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264956.  https://www.osti.gov/servlets/purl/1264956. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1264956,

  title        = {Materials Data on ZrI4 by Materials Project},

  
  abstractNote = {ZrI4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrI4 cluster. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form ZrI6 octahedra that share an edgeedge with one ZrI6 octahedra and an edgeedge with one ZrI5 trigonal bipyramid. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. In the second Zr4+ site, Zr4+ is bonded to five I1- atoms to form edge-sharing ZrI5 trigonal bipyramids. There are a spread of Zr–I bond distances ranging from 2.71–3.07 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom.},

  doi          = {10.17188/1264956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1264956

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