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Title: Materials Data on ZrHBr by Materials Project

Abstract

ZrHBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHBr sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Br1- atoms. There are one shorter (2.07 Å) and three longer (2.18 Å) Zr–H bond lengths. All Zr–Br bond lengths are 2.76 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.

Publication Date:
Other Number(s):
mp-1206023
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; ZrHBr; Br-H-Zr
OSTI Identifier:
1685894
DOI:
https://doi.org/10.17188/1685894

Citation Formats

The Materials Project. Materials Data on ZrHBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685894.
The Materials Project. Materials Data on ZrHBr by Materials Project. United States. doi:https://doi.org/10.17188/1685894
The Materials Project. 2020. "Materials Data on ZrHBr by Materials Project". United States. doi:https://doi.org/10.17188/1685894. https://www.osti.gov/servlets/purl/1685894. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685894,
title = {Materials Data on ZrHBr by Materials Project},
author = {The Materials Project},
abstractNote = {ZrHBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHBr sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Br1- atoms. There are one shorter (2.07 Å) and three longer (2.18 Å) Zr–H bond lengths. All Zr–Br bond lengths are 2.76 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.},
doi = {10.17188/1685894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}