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Materials Data on AlMo3 by Materials Project

AlMo3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Al atoms. Both Mo–Mo bond lengths are 2.49 Å. All Mo–Al bond lengths are 2.78 Å. Al is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing AlMo12 cuboctahedra.

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Materials Data on Al8Mo3 by Materials Project

Al8Mo3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.64–3.00 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.56–2.98 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.94 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.96 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to five equivalent Mo and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on Al4Mo by Materials Project

Al4Mo crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.55–2.84 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.55–2.85 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Mo atoms. In the second Al site, Al is bonded in a 1-coordinate geometry to four Mo atoms. In the third Al site, Al is bonded in a distorted linear geometry to two Mo and one Al atom. The Al–Al bond length is 2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Mo and one Al atom. The Al–Al bond length is 3.01 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Mo and one Al atom. The Al–Al bond length is 2.80 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and three equivalent Al atoms.

36 MATERIALS SCIENCE↗

Materials Data on Al12Mo by Materials Project

Al12Mo crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mo is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Mo–Al bond lengths are 2.73 Å. Al is bonded in a distorted single-bond geometry to one Mo and ten equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.91 Å.

36 MATERIALS SCIENCE↗

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are six 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 twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the second Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the third Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the fourth 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 equivalent AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with seventeen AlAl10Mo2 cuboctahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Al–Al bond lengths. 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 three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with fifteen AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve equivalent AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight equivalent AlAl9Mo3 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are two inequivalent Al sites. In the first 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 equivalent AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms.

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Materials Data on Al3Mo by Materials Project

MoAl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.84 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with four equivalent MoAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with two equivalent AlAl8Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–3.00 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with two equivalent AlAl8Mo4 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, a faceface with one AlAl8Mo4 cuboctahedra, and faces with two equivalent MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.99 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.83 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.67 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four Mo and eight Al atoms to form distorted AlAl8Mo4 cuboctahedra that share edges with two equivalent MoAl12 cuboctahedra, faces with two equivalent AlAl8Mo4 cuboctahedra, and faces with three MoAl12 cuboctahedra. There are two shorter (2.70 Å) and one longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.89 Å. In the eighth Al site, Al is bonded in a distorted square co-planar geometry to four Mo and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.74 Å) and one longer (2.82 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to five Mo and five Al atoms.

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