Materials Data on ZrI2 by Materials Project

doi:10.17188/1276180

Title: Materials Data on ZrI2 by Materials Project

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Abstract

ZrI2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.92–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) I–Zr bond lengths. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) I–Zr bond lengths.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-571279

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; ZrI2; I-Zr

OSTI Identifier:: 1276180

DOI:: https://doi.org/10.17188/1276180

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                    The Materials Project. Materials Data on ZrI2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276180.

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                    The Materials Project. Materials Data on ZrI2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276180

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                    The Materials Project. 2020.  
"Materials Data on ZrI2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276180.  https://www.osti.gov/servlets/purl/1276180. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1276180,

  title        = {Materials Data on ZrI2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrI2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.92–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) I–Zr bond lengths. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) I–Zr bond lengths.},

  doi          = {10.17188/1276180},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276180

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