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Materials Data on Al(CoSi)2 by Materials Project

Al(CoSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co+2.50+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.43 Å. Al3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Al–Si bond lengths are 2.78 Å. Si4- is bonded in a 11-coordinate geometry to five equivalent Co+2.50+, three equivalent Al3+, and three equivalent Si4- atoms. All Si–Si bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗

Materials Data on AlCo2Si by Materials Project

Co2AlSi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co, one Al, and one Si atom to form distorted CoAlCo6Si hexagonal bipyramids that share corners with eight equivalent CoAlCo6Si hexagonal bipyramids, edges with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with six equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve equivalent CoAlCo6Si hexagonal bipyramids. There are four shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. The Co–Al bond length is 2.60 Å. The Co–Si bond length is 2.20 Å. In the second Co site, Co is bonded to six Co, one Al, and one Si atom to form distorted CoAlCo6Si hexagonal bipyramids that share corners with eight CoAlCo6Si hexagonal bipyramids, edges with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with six equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. There are four shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. The Co–Al bond length is 2.60 Å. The Co–Si bond length is 2.20 Å. Al is bonded to two equivalent Co, two equivalent Al, and four equivalent Si atoms to form distorted AlAl2Co2Si4 hexagonal bipyramids that share corners with two equivalent SiAl4Co2Si2 hexagonal bipyramids, corners with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with four equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with eight equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. Both Al–Al bond lengths are 2.58 Å. All Al–Si bond lengths are 2.52 Å. Si is bonded to two equivalent Co, four equivalent Al, and two equivalent Si atoms to form distorted SiAl4Co2Si2 hexagonal bipyramids that share corners with two equivalent AlAl2Co2Si4 hexagonal bipyramids, corners with six equivalent SiAl4Co2Si2 hexagonal bipyramids, edges with four equivalent SiAl4Co2Si2 hexagonal bipyramids, edges with eight equivalent AlAl2Co2Si4 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. Both Si–Si bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗

Materials Data on Al11(CoSi)6 by Materials Project

Al11(CoSi)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.70 Å. Both Co–Si bond lengths are 2.28 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.85 Å. Both Co–Si bond lengths are 2.29 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to four Al and four Si atoms. There are a spread of Co–Al bond distances ranging from 2.46–2.68 Å. There are a spread of Co–Si bond distances ranging from 2.22–2.38 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.44–2.91 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Co–Si bond lengths. In the fifth Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.42–3.11 Å. There are one shorter (2.25 Å) and one longer (2.30 Å) Co–Si bond lengths. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Al and four Si atoms. There are a spread of Co–Al bond distances ranging from 2.48–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.23–2.44 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three Co, three Al, and five Si atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.91 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to four Co, three Al, and one Si atom. The Al–Al bond length is 2.72 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to three Co, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.75–2.77 Å. The Al–Si bond length is 2.56 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Co, two Al, and one Si atom. The Al–Al bond length is 2.72 Å. The Al–Si bond length is 2.58 Å. In the fifth Al site, Al is bonded in a 8-coordinate geometry to four Co, two Al, and four Si atoms. The Al–Al bond length is 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.67–2.81 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to four Co, one Al, and three Si atoms. The Al–Al bond length is 2.70 Å. There are a spread of Al–Si bond distances ranging from 2.46–2.79 Å. In the seventh Al site, Al is bonded in a 6-coordinate geometry to three Co and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.54–2.61 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three Co, two Al, and one Si atom. The Al–Al bond length is 2.76 Å. The Al–Si bond length is 2.58 Å. In the ninth Al site, Al is bonded in a 7-coordinate geometry to four Co and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.59–2.66 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four Co, four Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.56–2.60 Å. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to four Co, two Al, and four Si atoms. There are a spread of Al–Si bond distances ranging from 2.69–2.83 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Co and six Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Co and four Al atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Co and four Al atoms.

36 MATERIALS SCIENCE↗