Materials Data on NbAlCo4 by Materials Project
NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Co bond distances ranging from 2.69–2.91 Å. The Nb–Al bond length is 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Al atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoAl6Co6 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. All Co–Al bond lengths are 2.76 Å. In the second Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoAl6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoAl6Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoAl6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.40 Å) Co–Co bond lengths. There are one shorter (2.65 Å) and two longer (2.80 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.84 Å.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700208
- Report Number(s):
- mp-1220480
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Nb3Co8Si by Materials Project
Materials Data on Nb3AlCo8 by Materials Project
Materials Data on NbCo3 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1713823
Materials Data on Nb3AlCo8 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1754399
Materials Data on NbCo3 by Materials Project
Dataset
·
Fri Jun 05 00:00:00 EDT 2020
·
OSTI ID:1654260