U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaCuNi4 by Materials Project
Abstract
LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å.more »
- Publication Date:
- Other Number(s):
- mp-1222960
- 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; Cu-La-Ni; LaCuNi4; crystal structure
- OSTI Identifier:
- 1741706
- DOI:
- https://doi.org/10.17188/1741706
Citation Formats
Materials Data on LaCuNi4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741706.
Materials Data on LaCuNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1741706
2020.
"Materials Data on LaCuNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1741706. https://www.osti.gov/servlets/purl/1741706. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1741706,
title = {Materials Data on LaCuNi4 by Materials Project},
abstractNote = {LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å. Cu is bonded to three equivalent La and nine Ni atoms to form distorted CuLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Cu3Ni6 cuboctahedra, edges with six equivalent CuLa3Ni9 cuboctahedra, faces with two equivalent CuLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Cu3Ni6 cuboctahedra.},
doi = {10.17188/1741706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}