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Title: Materials Data on ZnNi3 by Materials Project

Abstract

ZnNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent ZnNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.55 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces withmore » fourteen NiZn4Ni8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-971804
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; ZnNi3; Ni-Zn
OSTI Identifier:
1313635
DOI:
https://doi.org/10.17188/1313635

Citation Formats

The Materials Project. Materials Data on ZnNi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313635.
The Materials Project. Materials Data on ZnNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1313635
The Materials Project. 2020. "Materials Data on ZnNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1313635. https://www.osti.gov/servlets/purl/1313635. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313635,
title = {Materials Data on ZnNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent ZnNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.55 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra.},
doi = {10.17188/1313635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}