Materials Data on Al5Mo by Materials Project
Al5Mo crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.86 Å. In the fourth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the fifth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the third Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.85 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. Both Al–Al bond lengths are 2.72 Å. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.86 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the twelfth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.85 Å. In the thirteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. The Al–Al bond length is 2.74 Å. In the fourteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.73 Å. In the fifteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.77 Å. In the seventeenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. In the eighteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra.
- 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:
- 1274910
- Report Number(s):
- mp-569049
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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