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Title: Materials Data on ZrI2 by Materials Project

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.

Publication Date:
Other Number(s):
mp-571279
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrI2; I-Zr
OSTI Identifier:
1276180
DOI:
10.17188/1276180

Citation Formats

The Materials Project. Materials Data on ZrI2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276180.
The Materials Project. Materials Data on ZrI2 by Materials Project. United States. doi:10.17188/1276180.
The Materials Project. 2020. "Materials Data on ZrI2 by Materials Project". United States. doi:10.17188/1276180. https://www.osti.gov/servlets/purl/1276180. Pub date:Tue Jul 14 00:00:00 EDT 2020
@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 = {2020},
month = {7}
}

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