Title: Materials Data on ZrHCl by Materials Project

Abstract

ZrHCl is Cotunnite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHCl sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Cl1- atoms. There are one shorter (2.05 Å) and three longer (2.15 Å) Zr–H bond lengths. All Zr–Cl bond lengths are 2.62 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.

Publication Date:
Other Number(s):
mp-1024958
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; Cl-H-Zr; crystal structure; ZrHCl
OSTI Identifier:
1355482
DOI:
https://doi.org/10.17188/1355482

Citation Formats

Materials Data on ZrHCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355482.
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Materials Data on ZrHCl by Materials Project. United States. doi:https://doi.org/10.17188/1355482
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2020. "Materials Data on ZrHCl by Materials Project". United States. doi:https://doi.org/10.17188/1355482. https://www.osti.gov/servlets/purl/1355482. Pub date:Wed Jul 22 20:00:00 EDT 2020
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@article{osti_1355482,
title = {Materials Data on ZrHCl by Materials Project},
abstractNote = {ZrHCl is Cotunnite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHCl sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Cl1- atoms. There are one shorter (2.05 Å) and three longer (2.15 Å) Zr–H bond lengths. All Zr–Cl bond lengths are 2.62 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.},
doi = {10.17188/1355482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1355482
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