U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd6Nb4Al43 by Materials Project
Abstract
Nd6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Nb, and fifteen Al atoms. The Nd–Nd bond length is 3.50 Å. The Nd–Nb bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbNd2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Nd and ten Al atoms to form distorted NbNd2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Almore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210336
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nd6Nb4Al43; Al-Nb-Nd
- OSTI Identifier:
- 1711062
- DOI:
- https://doi.org/10.17188/1711062
Citation Formats
The Materials Project. Materials Data on Nd6Nb4Al43 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711062.
The Materials Project. Materials Data on Nd6Nb4Al43 by Materials Project. United States. doi:https://doi.org/10.17188/1711062
The Materials Project. 2020.
"Materials Data on Nd6Nb4Al43 by Materials Project". United States. doi:https://doi.org/10.17188/1711062. https://www.osti.gov/servlets/purl/1711062. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711062,
title = {Materials Data on Nd6Nb4Al43 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Nb, and fifteen Al atoms. The Nd–Nd bond length is 3.50 Å. The Nd–Nb bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbNd2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Nd and ten Al atoms to form distorted NbNd2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.05 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Nb, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbNd2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlNd3Al9 cuboctahedra, and faces with three equivalent NbNd2Al10 cuboctahedra.},
doi = {10.17188/1711062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}