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Title: Materials Data on ZrNiH3 by Materials Project

Abstract

ZrNiH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.29 Å. Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.66 Å) and two longer (1.76 Å) Ni–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Ni1+ atoms to form HZr3Ni2 trigonal bipyramids that share corners with fourteen equivalent HZr3Ni tetrahedra, corners with four equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Ni1+ atom to form distorted HZr3Ni tetrahedra that share corners with eight equivalent HZr3Ni tetrahedra, corners with seven equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-29658
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; ZrNiH3; H-Ni-Zr
OSTI Identifier:
1204143
DOI:
https://doi.org/10.17188/1204143

Citation Formats

The Materials Project. Materials Data on ZrNiH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204143.
The Materials Project. Materials Data on ZrNiH3 by Materials Project. United States. doi:https://doi.org/10.17188/1204143
The Materials Project. 2020. "Materials Data on ZrNiH3 by Materials Project". United States. doi:https://doi.org/10.17188/1204143. https://www.osti.gov/servlets/purl/1204143. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204143,
title = {Materials Data on ZrNiH3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrNiH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.29 Å. Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.66 Å) and two longer (1.76 Å) Ni–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Ni1+ atoms to form HZr3Ni2 trigonal bipyramids that share corners with fourteen equivalent HZr3Ni tetrahedra, corners with four equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Ni1+ atom to form distorted HZr3Ni tetrahedra that share corners with eight equivalent HZr3Ni tetrahedra, corners with seven equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.},
doi = {10.17188/1204143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}