U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdNi3 by Materials Project
Abstract
NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-1095561
- 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; Nd-Ni; NdNi3
- OSTI Identifier:
- 1685548
- DOI:
- https://doi.org/10.17188/1685548
Citation Formats
Materials Data on NdNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685548.
Materials Data on NdNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1685548
2020.
"Materials Data on NdNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1685548. https://www.osti.gov/servlets/purl/1685548. Pub date:Sat Apr 25 20:00:00 EDT 2020
@article{osti_1685548,
title = {Materials Data on NdNi3 by Materials Project},
abstractNote = {NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.},
doi = {10.17188/1685548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}