U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaNi3 by Materials Project
Abstract
Ni3Ta is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve equivalent NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa4Ni8 cuboctahedra, edges with eighteen NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.69 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and facesmore »
- Publication Date:
- Other Number(s):
- mp-891
- 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-Ta; TaNi3; crystal structure
- OSTI Identifier:
- 1312823
- DOI:
- https://doi.org/10.17188/1312823
Citation Formats
Materials Data on TaNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312823.
Materials Data on TaNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1312823
2020.
"Materials Data on TaNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1312823. https://www.osti.gov/servlets/purl/1312823. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1312823,
title = {Materials Data on TaNi3 by Materials Project},
abstractNote = {Ni3Ta is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve equivalent NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa4Ni8 cuboctahedra, edges with eighteen NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.69 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.57 Å.},
doi = {10.17188/1312823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}