Materials Data on Gd6Ta4Al43 by Materials Project
Gd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to one Gd, one Ta, and fifteen Al atoms. The Gd–Gd bond length is 3.34 Å. The Gd–Ta bond length is 3.44 Å. There are a spread of Gd–Al bond distances ranging from 3.01–3.42 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.58–2.70 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.83 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Gd and nine Al atoms to form a mixture of corner and face-sharing AlGd3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.87 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Gd, two Ta, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283740
- Report Number(s):
- mp-680956
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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