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Title: Materials Data on Zr2HBr2 by Materials Project

Abstract

Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.

Publication Date:
Other Number(s):
mp-642803
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; Zr2HBr2; Br-H-Zr
OSTI Identifier:
1280167
DOI:
10.17188/1280167

Citation Formats

The Materials Project. Materials Data on Zr2HBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280167.
The Materials Project. Materials Data on Zr2HBr2 by Materials Project. United States. doi:10.17188/1280167.
The Materials Project. 2020. "Materials Data on Zr2HBr2 by Materials Project". United States. doi:10.17188/1280167. https://www.osti.gov/servlets/purl/1280167. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280167,
title = {Materials Data on Zr2HBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.},
doi = {10.17188/1280167},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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