U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbAl3 by Materials Project
Abstract
NbAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with six equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with twelve equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
- Publication Date:
- Other Number(s):
- mp-1842
- 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; Al-Nb; NbAl3; crystal structure
- OSTI Identifier:
- 1193097
- DOI:
- https://doi.org/10.17188/1193097
Citation Formats
Materials Data on NbAl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193097.
Materials Data on NbAl3 by Materials Project. United States. doi:https://doi.org/10.17188/1193097
2020.
"Materials Data on NbAl3 by Materials Project". United States. doi:https://doi.org/10.17188/1193097. https://www.osti.gov/servlets/purl/1193097. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193097,
title = {Materials Data on NbAl3 by Materials Project},
abstractNote = {NbAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with six equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with twelve equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.},
doi = {10.17188/1193097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}