Materials Data on Al4Si2Mo3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727832· OSTI ID:1727832

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.

• 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: 1727832
• Report Number(s): mp-1228192
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mo-Si
Al4Si2Mo3
crystal structure