U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni3Mo by Materials Project
Abstract
Ni3Mo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ni atoms to form MoNi6Mo6 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve equivalent NiNi9Mo3 cuboctahedra. All Mo–Mo bond lengths are 2.60 Å. All Mo–Ni bond lengths are 2.63 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with twelve equivalent NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve NiNi9Mo3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, and faces with eighteen NiNi9Mo3 cuboctahedra. All Ni–Nimore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220074
- 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; Ni3Mo; Mo-Ni
- OSTI Identifier:
- 1675717
- DOI:
- https://doi.org/10.17188/1675717
Citation Formats
The Materials Project. Materials Data on Ni3Mo by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1675717.
The Materials Project. Materials Data on Ni3Mo by Materials Project. United States. doi:https://doi.org/10.17188/1675717
The Materials Project. 2019.
"Materials Data on Ni3Mo by Materials Project". United States. doi:https://doi.org/10.17188/1675717. https://www.osti.gov/servlets/purl/1675717. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1675717,
title = {Materials Data on Ni3Mo by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Mo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ni atoms to form MoNi6Mo6 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve equivalent NiNi9Mo3 cuboctahedra. All Mo–Mo bond lengths are 2.60 Å. All Mo–Ni bond lengths are 2.63 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with twelve equivalent NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve NiNi9Mo3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, and faces with eighteen NiNi9Mo3 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the third Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with seventeen NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with sixteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with fifteen NiNi9Mo3 cuboctahedra. All Ni–Mo bond lengths are 2.63 Å. There are three shorter (2.50 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with sixteen NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, and faces with thirty-four NiNi9Mo3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.60–5.21 Å.},
doi = {10.17188/1675717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}