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Title: Materials Data on Zr6Ni(SnH5)2 by Materials Project

Abstract

Zr6Ni(SnH5)2 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 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.10–2.15 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.09 Å. There are a spread of Zr–H bond distances ranging from 2.11–2.17 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 (1.84 Å) Ni–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.09 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second Hmore » 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 HZr3Ni tetrahedra. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with four HZr3Ni tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Ni tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr3Ni tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-24672
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr6Ni(SnH5)2; H-Ni-Sn-Zr
OSTI Identifier:
1200190
DOI:
https://doi.org/10.17188/1200190

Citation Formats

The Materials Project. Materials Data on Zr6Ni(SnH5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200190.
The Materials Project. Materials Data on Zr6Ni(SnH5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200190
The Materials Project. 2020. "Materials Data on Zr6Ni(SnH5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200190. https://www.osti.gov/servlets/purl/1200190. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1200190,
title = {Materials Data on Zr6Ni(SnH5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Ni(SnH5)2 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 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.10–2.15 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.09 Å. There are a spread of Zr–H bond distances ranging from 2.11–2.17 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 (1.84 Å) Ni–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.09 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second 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 HZr3Ni tetrahedra. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with four HZr3Ni tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Ni tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr3Ni tetrahedra.},
doi = {10.17188/1200190},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}