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Title: Materials Data on Zr6Ga2NiH10 by Materials Project

Abstract

Zr6NiGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.01 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.09 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.81 Å) Ni–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.93 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr4 tetrahedra.more » In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1207411
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; Zr6Ga2NiH10; Ga-H-Ni-Zr
OSTI Identifier:
1745243
DOI:
https://doi.org/10.17188/1745243

Citation Formats

The Materials Project. Materials Data on Zr6Ga2NiH10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745243.
The Materials Project. Materials Data on Zr6Ga2NiH10 by Materials Project. United States. doi:https://doi.org/10.17188/1745243
The Materials Project. 2020. "Materials Data on Zr6Ga2NiH10 by Materials Project". United States. doi:https://doi.org/10.17188/1745243. https://www.osti.gov/servlets/purl/1745243. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745243,
title = {Materials Data on Zr6Ga2NiH10 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6NiGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.01 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.09 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.81 Å) Ni–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.93 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.},
doi = {10.17188/1745243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}