U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd3Si4Ni29 by Materials Project
Abstract
Nd3Ni29Si4 crystallizes in the tetragonal P4/nmm 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 sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.17 Å. All Nd–Si bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.80–3.21 Å. All Nd–Si bond lengths are 3.12 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd, seven Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. The Ni–Si bond length is 2.32 Å. In the second Ni site, Ni is bonded to one Nd, nine Ni, and two equivalent Si atoms to form NiNdSi2Ni9 cuboctahedra that share corners with three NiNdSi2Ni9 cuboctahedra, corners with four equivalent SiNd3Ni9 cuboctahedra, faces with two equivalent SiNd3Ni9 cuboctahedra, and faces with eight NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging frommore »
- Publication Date:
- Other Number(s):
- mp-1199358
- 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; Nd3Si4Ni29; crystal structure
- OSTI Identifier:
- 1698767
- DOI:
- https://doi.org/10.17188/1698767
Citation Formats
Materials Data on Nd3Si4Ni29 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698767.
Materials Data on Nd3Si4Ni29 by Materials Project. United States. doi:https://doi.org/10.17188/1698767
2020.
"Materials Data on Nd3Si4Ni29 by Materials Project". United States. doi:https://doi.org/10.17188/1698767. https://www.osti.gov/servlets/purl/1698767. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1698767,
title = {Materials Data on Nd3Si4Ni29 by Materials Project},
abstractNote = {Nd3Ni29Si4 crystallizes in the tetragonal P4/nmm 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 sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.17 Å. All Nd–Si bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.80–3.21 Å. All Nd–Si bond lengths are 3.12 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd, seven Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. The Ni–Si bond length is 2.32 Å. In the second Ni site, Ni is bonded to one Nd, nine Ni, and two equivalent Si atoms to form NiNdSi2Ni9 cuboctahedra that share corners with three NiNdSi2Ni9 cuboctahedra, corners with four equivalent SiNd3Ni9 cuboctahedra, faces with two equivalent SiNd3Ni9 cuboctahedra, and faces with eight NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.57 Å. Both Ni–Si bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share faces with four equivalent NiNdSi2Ni9 cuboctahedra and faces with four equivalent SiNd3Ni9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.49 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to one Nd, nine Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. The Ni–Si bond length is 2.47 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to one Nd and nine Ni atoms. There are two shorter (2.39 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to three Nd, six Ni, and three equivalent Si atoms to form distorted NiNd3Si3Ni6 cuboctahedra that share corners with six equivalent SiNd3Ni9 cuboctahedra, corners with eight NiNdSi2Ni9 cuboctahedra, faces with four equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. There are one shorter (2.42 Å) and two longer (2.45 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to two Nd, seven Ni, and one Si atom. There are one shorter (2.42 Å) and one longer (2.43 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.29 Å. Si is bonded to three Nd and nine Ni atoms to form distorted SiNd3Ni9 cuboctahedra that share corners with four equivalent SiNd3Ni9 cuboctahedra, corners with ten NiNdSi2Ni9 cuboctahedra, edges with two equivalent SiNd3Ni9 cuboctahedra, faces with three equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra.},
doi = {10.17188/1698767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}