U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrNi3 by Materials Project
Abstract
Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve equivalent NiZr4Ni8 cuboctahedra, edges with eighteen NiZr4Ni8 cuboctahedra, faces with eight equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr4Ni8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.70 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen equivalent NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with sixteen NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.83 Å. In the second Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra,more »
- Publication Date:
- Other Number(s):
- mp-485
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ni-Zr; ZrNi3
- OSTI Identifier:
- 1208441
- DOI:
- https://doi.org/10.17188/1208441
Citation Formats
Materials Data on ZrNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208441.
Materials Data on ZrNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1208441
2020.
"Materials Data on ZrNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1208441. https://www.osti.gov/servlets/purl/1208441. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1208441,
title = {Materials Data on ZrNi3 by Materials Project},
abstractNote = {Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve equivalent NiZr4Ni8 cuboctahedra, edges with eighteen NiZr4Ni8 cuboctahedra, faces with eight equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr4Ni8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.70 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen equivalent NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with sixteen NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.83 Å. In the second Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with sixteen NiZr4Ni8 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.83 Å) Ni–Ni bond lengths.},
doi = {10.17188/1208441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}