U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdSiNi4 by Materials Project
Abstract
NdNi4Si is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-1070857
- 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; Nd-Ni-Si; NdSiNi4; crystal structure
- OSTI Identifier:
- 1708150
- DOI:
- https://doi.org/10.17188/1708150
Citation Formats
Materials Data on NdSiNi4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708150.
Materials Data on NdSiNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1708150
2020.
"Materials Data on NdSiNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1708150. https://www.osti.gov/servlets/purl/1708150. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708150,
title = {Materials Data on NdSiNi4 by Materials Project},
abstractNote = {NdNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.},
doi = {10.17188/1708150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}