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Title: Materials Data on Zr(TiH2)2 by Materials Project

Abstract

Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690799
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; Zr(TiH2)2; H-Ti-Zr
OSTI Identifier:
1284579
DOI:
10.17188/1284579

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr(TiH2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284579.
Persson, Kristin, & Project, Materials. Materials Data on Zr(TiH2)2 by Materials Project. United States. doi:10.17188/1284579.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr(TiH2)2 by Materials Project". United States. doi:10.17188/1284579. https://www.osti.gov/servlets/purl/1284579. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1284579,
title = {Materials Data on Zr(TiH2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.},
doi = {10.17188/1284579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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