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DOE OSTI2019

Materials Data on Al3SiMo12 by Materials Project

Mo12Al3Si crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two Mo and four Al atoms. The Mo–Mo bond length is 2.48 Å. All Mo–Al bond lengths are 2.78 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, three Al, and one Si atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. The Mo–Si bond length is 2.76 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with six equivalent AlMo12 cuboctahedra, faces with four equivalent AlMo12 cuboctahedra, and faces with four equivalent SiMo12 cuboctahedra. In the second Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with two equivalent SiMo12 cuboctahedra, edges with four equivalent AlMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra. Si is bonded to twelve Mo atoms to form SiMo12 cuboctahedra that share edges with two equivalent AlMo12 cuboctahedra, edges with four equivalent SiMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on AlSiMo6 by Materials Project

Mo6AlSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.77 Å. Both Mo–Si bond lengths are 2.76 Å. Al is bonded to twelve equivalent Mo atoms to form AlMo12 cuboctahedra that share edges with six equivalent AlMo12 cuboctahedra and faces with eight equivalent SiMo12 cuboctahedra. Si is bonded to twelve equivalent Mo atoms to form SiMo12 cuboctahedra that share edges with six equivalent SiMo12 cuboctahedra and faces with eight equivalent AlMo12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSiMo by Materials Project

AlMoSi is Protactinium-derived structured and crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Mo is bonded in a 10-coordinate geometry to five equivalent Al and five equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.62–2.81 Å. There are a spread of Mo–Si bond distances ranging from 2.60–2.75 Å. Al is bonded in a 10-coordinate geometry to five equivalent Mo and five equivalent Si atoms. There are a spread of Al–Si bond distances ranging from 2.59–2.78 Å. Si is bonded in a distorted q6 geometry to five equivalent Mo and five equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Al2Si4Mo3 by Materials Project

Mo3Al2Si4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.75 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.80 Å. Al3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.56–2.77 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+ and five Si4- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.79 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+, four equivalent Al3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+, two equivalent Al3+, and three equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Si2Mo3 by Materials Project

Al4Mo3Si2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.79 Å. There are two shorter (2.77 Å) and one longer (2.81 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three Si atoms. There are a spread of Mo–Al bond distances ranging from 2.67–2.81 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a distorted q6 geometry to eight Al and two equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.81 Å. Both Mo–Si bond lengths are 2.61 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five Mo, two Al, and three equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. There are a spread of Al–Si bond distances ranging from 2.75–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two equivalent Si atoms. There are one shorter (2.73 Å) and two longer (2.81 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.62 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to five Mo, four Al, and one Si atom. The Al–Si bond length is 2.57 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms. There are one shorter (2.68 Å) and two longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Mo and five Al atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗