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Title: Materials Data on Zr2CoH5 by Materials Project

Abstract

Zr2CoH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.16 Å. Co1+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Co–H bond lengths are 1.63 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form a mixture of edge and corner-sharing HZr3Co tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643923
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; Zr2CoH5; Co-H-Zr
OSTI Identifier:
1280382
DOI:
10.17188/1280382

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2CoH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280382.
Persson, Kristin, & Project, Materials. Materials Data on Zr2CoH5 by Materials Project. United States. doi:10.17188/1280382.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2CoH5 by Materials Project". United States. doi:10.17188/1280382. https://www.osti.gov/servlets/purl/1280382. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1280382,
title = {Materials Data on Zr2CoH5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2CoH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.16 Å. Co1+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Co–H bond lengths are 1.63 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form a mixture of edge and corner-sharing HZr3Co tetrahedra.},
doi = {10.17188/1280382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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