U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Th3Ni by Materials Project
Abstract
Th3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Ni atoms to form distorted ThTh8Ni4 cuboctahedra that share corners with twelve equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with ten equivalent ThTh8Ni4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–Ni bond lengths are 3.39 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Ni atoms. All Th–Ni bond lengths are 3.28 Å. Ni is bonded to twelve Th atoms to form NiTh12 cuboctahedra that share corners with four equivalent NiTh12 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, edges with sixteen equivalent ThTh8Ni4 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with eight equivalent ThTh8Ni4 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-978965
- 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; Ni-Th; Th3Ni; crystal structure
- OSTI Identifier:
- 1316048
- DOI:
- https://doi.org/10.17188/1316048
Citation Formats
Materials Data on Th3Ni by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316048.
Materials Data on Th3Ni by Materials Project. United States. doi:https://doi.org/10.17188/1316048
2020.
"Materials Data on Th3Ni by Materials Project". United States. doi:https://doi.org/10.17188/1316048. https://www.osti.gov/servlets/purl/1316048. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1316048,
title = {Materials Data on Th3Ni by Materials Project},
abstractNote = {Th3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Ni atoms to form distorted ThTh8Ni4 cuboctahedra that share corners with twelve equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with ten equivalent ThTh8Ni4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–Ni bond lengths are 3.39 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Ni atoms. All Th–Ni bond lengths are 3.28 Å. Ni is bonded to twelve Th atoms to form NiTh12 cuboctahedra that share corners with four equivalent NiTh12 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, edges with sixteen equivalent ThTh8Ni4 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with eight equivalent ThTh8Ni4 cuboctahedra.},
doi = {10.17188/1316048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}