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Title: Materials Data on Zr2FeH5 by Materials Project

Abstract

Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643907
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; Zr2FeH5; Fe-H-Zr
OSTI Identifier:
1280379
DOI:
10.17188/1280379

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2FeH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280379.
Persson, Kristin, & Project, Materials. Materials Data on Zr2FeH5 by Materials Project. United States. doi:10.17188/1280379.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2FeH5 by Materials Project". United States. doi:10.17188/1280379. https://www.osti.gov/servlets/purl/1280379. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1280379,
title = {Materials Data on Zr2FeH5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.},
doi = {10.17188/1280379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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