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Title: Materials Data on Zr2Ni7 by Materials Project

Abstract

Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.72 Å. In the second Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.49 Å. In the third Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr andmore » eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.73 Å.« less

Publication Date:
Other Number(s):
mp-1188069
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; Zr2Ni7; Ni-Zr
OSTI Identifier:
1676904
DOI:
https://doi.org/10.17188/1676904

Citation Formats

The Materials Project. Materials Data on Zr2Ni7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676904.
The Materials Project. Materials Data on Zr2Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1676904
The Materials Project. 2020. "Materials Data on Zr2Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1676904. https://www.osti.gov/servlets/purl/1676904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676904,
title = {Materials Data on Zr2Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.72 Å. In the second Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.49 Å. In the third Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.73 Å.},
doi = {10.17188/1676904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}