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Materials Data on Al79(Fe13Si9)2 by Materials Project

Al79(Fe13Si9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.56 Å. All Fe–Si bond lengths are 2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.29 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.31 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.46–2.63 Å. The Fe–Si bond length is 2.34 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.64 Å. The Fe–Si bond length is 2.34 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.64 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.34 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.66 Å. The Fe–Si bond length is 2.34 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.62 Å. The Fe–Si bond length is 2.34 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the twelfth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.35 Å. In the thirteenth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.63–2.71 Å. There are forty inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are three shorter (2.66 Å) and three longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the fifth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.73 Å) and one longer (3.08 Å) Al–Al bond lengths. There are one shorter (2.61 Å) and one longer (2.81 Å) Al–Si bond lengths. In the eighth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Al–Si bond lengths. In the ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.86 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Si bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Al–Si bond lengths. In the eleventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Al–Si bond lengths. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.63 Å) and one longer (2.79 Å) Al–Si bond lengths. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.78 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.75 Å. In the sixteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.83 Å. The Al–Si bond length is 2.79 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.73 Å. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.86 Å. The Al–Si bond length is 2.75 Å. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. The Al–Si bond length is 2.78 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are one shorter (2.80 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.76 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are two shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. There are one shorter (2.62 Å) and two longer (2.71 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.66 Å) and one longer (2.93 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.62–2.72 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.75 Å. In the twenty-ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the thirtieth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.80 Å) and one longer (2.88 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the thirty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the thirty-second Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. The Al–Si bond length is 2.80 Å. In the thirty-third Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. Both Al–Al bond lengths are 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are one shorter (2.64 Å) and one longer (2.65 Å) Al–Al bond lengths. The Al–Si bond length is 2.87 Å. In the thirty-fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-sixth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.63 Å. The Al–Si bond length is 2.81 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.67 Å. The Al–Si bond length is 2.86 Å. In the thirty-eighth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.80 Å. In the thirty-ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Si bond length is 2.82 Å. In the fortieth Al site, Al is bonded in a 10-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.85 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Al53Si17Ru12 by Materials Project

Sm8Ru12Al53Si17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.16–3.23 Å. All Sm–Si bond lengths are 2.99 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Sm–Si bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.25 Å. All Sm–Si bond lengths are 2.98 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.26 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the fifth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.25 Å. All Sm–Si bond lengths are 2.97 Å. In the sixth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the seventh Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the eighth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Sm–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.63 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.46–2.63 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.45–2.63 Å. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.62 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.64 Å. The Ru–Si bond length is 2.40 Å. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the ninth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.62 Å. The Ru–Si bond length is 2.39 Å. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.65 Å. The Ru–Si bond length is 2.40 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.63 Å. The Ru–Si bond length is 2.41 Å. There are fifty-three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.59 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and one Si atom. The Al–Al bond length is 2.75 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.77 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.74 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.80 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.76 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.57–2.88 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.82 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, three Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.89 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.86 Å. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. The Al–Al bond length is 2.73 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.83 Å. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.75 Å. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.75 Å. There are one shorter (2.59 Å) and one longer (2.89 Å) Al–Si bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.76 Å. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and one Si atom. Both Al–Al bond lengths are 2.77 Å. The Al–Si bond length is 2.60 Å. In the twenty-fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. The Al–Si bond length is 2.64 Å. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.64 Å. In the twenty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the twenty-eighth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.66 Å. In the twenty-ninth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, and one Si atom. The Al–Si bond length is 2.65 Å. In the thirtieth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.90 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-first Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. Both Al–Al bond lengths are 2.90 Å. The Al–Si bond length is 2.65 Å. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.92 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-third Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.61 Å) and two longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. The Al–Al bond length is 2.94 Å. The Al–Si bond length is 2.65 Å. In the thirty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. The Al–Al bond length is 2.61 Å. The Al–Si bond length is 2.66 Å. In the thirty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.89 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-eighth Al site, Al is bonded in a 3-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al119Cr16Fe13 by Materials Project

Cr16Fe13Al119 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Cr sites. In the first Cr site, Cr is bonded to one Fe and eleven Al atoms to form CrAl11Fe cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one FeAl11Cr cuboctahedra. The Cr–Fe bond length is 2.73 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.82 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.51–3.05 Å. There are a spread of Cr–Al bond distances ranging from 2.61–2.92 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.58–3.09 Å. There are a spread of Cr–Al bond distances ranging from 2.57–2.84 Å. In the fourth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one CrAl9Cr3 cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.69 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. In the fifth Cr site, Cr is bonded to three Cr and nine Al atoms to form CrAl9Cr3 cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra and a faceface with one AlAl5Cr6Fe cuboctahedra. The Cr–Cr bond length is 2.31 Å. There are a spread of Cr–Al bond distances ranging from 2.51–2.75 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. The Cr–Cr bond length is 2.34 Å. There are a spread of Cr–Al bond distances ranging from 2.47–2.75 Å. In the seventh Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the eighth Cr site, Cr is bonded in a 10-coordinate geometry to five Cr, one Fe, and four Al atoms. Both Cr–Cr bond lengths are 2.78 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Al bond distances ranging from 2.39–2.56 Å. In the ninth Cr site, Cr is bonded in a 10-coordinate geometry to six Cr and four Al atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Cr–Cr bond lengths. There are two shorter (2.43 Å) and two longer (2.58 Å) Cr–Al bond lengths. In the tenth Cr site, Cr is bonded in a 9-coordinate geometry to five Cr and eight Al atoms. The Cr–Cr bond length is 2.27 Å. There are a spread of Cr–Al bond distances ranging from 2.64–2.79 Å. In the eleventh Cr site, Cr is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.69 Å. In the twelfth Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.77 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the thirteenth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one FeAl11Cr cuboctahedra and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.68 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.89 Å. In the second Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, an edgeedge with one CrAl11Fe cuboctahedra, an edgeedge with one FeAl12 cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.87 Å. In the third Fe site, Fe is bonded to one Cr and eleven Al atoms to form FeAl11Cr cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one CrAl11Fe cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.71 Å. In the fourth Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, edges with two FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.82 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.86 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–3.02 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.88 Å. In the eighth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.83 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.42–3.04 Å. In the tenth Fe site, Fe is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. In the eleventh Fe site, Fe is bonded to twelve Al atoms to form distorted FeAl12 cuboctahedra that share a cornercorner with one CrAl11Fe cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and edges with two FeAl11Cr cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.95 Å. There are seventy-three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.88 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the eighth Al site, Al is bonded in a distorted single-bond geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.95 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.73 Å. In the tenth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.78 Å. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.86 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.97 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.13 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the fifteenth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are two shorter (2.78 Å) and two longer (2.85 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a 2-coordinate geometry to two Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.95 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.08 Å. In the nineteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.09 Å. In the twentieth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.08 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.00 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.87 Å. In the twenty-third Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the twenty-fourth Al site, Al is bonded to six Cr, one Fe, and five Al atoms to form distorted AlAl5Cr6Fe cuboctahedra that share an edgeedge with one AlAl5Cr6Fe cuboctahedra and a faceface with one CrAl9Cr3 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.58 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the twenty-sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.07 Å. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. In the twenty-ninth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.02 Å. In the thirtieth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. Both Al–Al bond lengths are 2.71 Å. In the thirty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.90 Å. In the thirty-third Al site, Al is bonded in a 10-coordinate geometry to three Cr, two Fe, and five Al atoms. There are one shorter (2.58 Å) and two longer (2.73 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the thirty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.73 Å. In the thirty-sixth A

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al19Ni5 by Materials Project

Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al53Fe17Si12 by Materials Project

Fe17Al53Si12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.31 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.34 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.63 Å. The Fe–Si bond length is 2.33 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.63 Å. The Fe–Si bond length is 2.33 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.65 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a distorted q6 geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.33 Å. In the ninth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.62–2.70 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.74 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.60–3.07 Å. The Al–Si bond length is 2.77 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.86 Å) Al–Al bond lengths. The Al–Si bond length is 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. The Al–Si bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.80–2.99 Å. The Al–Si bond length is 2.75 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.87 Å. The Al–Si bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.63–2.93 Å. The Al–Si bond length is 2.81 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.08 Å. The Al–Si bond length is 2.84 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.06 Å. The Al–Si bond length is 2.86 Å. In the twelfth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. The Al–Si bond length is 2.79 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Al bond length is 2.93 Å. The Al–Si bond length is 2.80 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. The Al–Si bond length is 2.85 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.79 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.71 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. The Al–Al bond length is 2.81 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.70 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.63 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the nineteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.64 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twentieth Al site, Al is bonded in a 2-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the twenty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Si bond lengths. In the twenty-fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, four Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Al–Si bond lengths. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. The Al–Al bond length is 2.80 Å. There are one shorter (2.63 Å) and one longer (2.76 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Al–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Al42O65 by Materials Project

Eu2Al42O65 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.82 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.94 Å. There are forty-two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.11 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the sixth Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. All Al–O bond lengths are 1.77 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the fifteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the seventeenth Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.73 Å. In the eighteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.74–2.31 Å. In the nineteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.16 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.07 Å. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the twenty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. In the twenty-fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the twenty-sixth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.41 Å. In the twenty-seventh Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.70–1.72 Å. In the twenty-eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-ninth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.19 Å. In the thirtieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the thirty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the thirty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the thirty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the thirty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirty-fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the thirty-sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirty-seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the thirty-eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the thirty-ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fortieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the forty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the forty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. There are sixty-five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Eu and three Al atoms. In the twenty-second O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Eu and two Al atoms. In the twenty-fifth O site, O is bonded in a 4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al37(Fe6Cu)2 by Materials Project

Al37(Fe6Cu)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.78 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 11-coordinate geometry to one Cu and ten Al atoms. The Fe–Cu bond length is 2.82 Å. There are a spread of Fe–Al bond distances ranging from 2.42–2.82 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.88 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.62 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.64 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.65 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.61 Å. In the seventh Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.62 Å. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Fe–Cu bond length is 2.59 Å. There are a spread of Fe–Al bond distances ranging from 2.33–2.63 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.44–2.70 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.72 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.38–2.62 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to two Fe and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.56–2.74 Å. There are twenty-six inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and two equivalent Al atoms. Both Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Fe and four Al atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe and two Al atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, one Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.87 Å. In the sixth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.86 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two Fe, one Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Fe and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.85 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.68 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.83 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fifteenth Al site, Al is bonded in a 4-coordinate geometry to four Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–2.89 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.75 Å) Al–Al bond lengths. In the eighteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.71 Å. In the nineteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.70 Å. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-second Al site, Al is bonded in a 1-coordinate geometry to three Fe, one Cu, and two equivalent Al atoms. In the twenty-third Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. The Al–Al bond length is 2.51 Å. In the twenty-fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to four Fe, one Cu, and six Al atoms. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6MnAl11 by Materials Project

Ca6MnAl11 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the seventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.38 Å) and three longer (3.48 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.32–3.36 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.34 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the ninth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.33 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the tenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the eleventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the twelfth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the thirteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the fourteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the fifteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the sixteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the seventeenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the eighteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the nineteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.26 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twentieth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.25 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.35 Å. In the twenty-fourth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are nine shorter (3.31 Å) and three longer (3.35 Å) Ca–Al bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6MnAl5 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Mn2Al4 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.78 Å) Mn–Al bond lengths. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Mn2Al4 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Al6 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fourth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the sixth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the seventh Al site, Al is bonded to six Ca, two Mn, and four equivalent Al atoms to form AlCa6Mn2Al4 cuboctahedra that share corners with four MnCa6Al6 cuboctahedra, corners with fourteen AlCa6MnAl5 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with six MnCa6Al6 cuboctahedra, and faces with twelve AlCa6MnAl5 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the ninth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.91 Å. In the tenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fourteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fifteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with fifteen AlCa6MnAl5 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, a faceface with one MnCa6Al6 cuboctahedra, and faces with eighteen AlCa6MnAl5 cuboctahedra. In the sixteenth Al site, Al is bonded to six Ca an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Al23 by Materials Project

Ta13Al23 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fifteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.86 Å) and two longer (3.16 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.77–3.03 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.67–3.06 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to one Ta and ten Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Al bond distances ranging from 2.76–3.07 Å. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.92 Å) and three longer (3.19 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.63–2.91 Å. In the fifth Ta site, Ta is bonded in a 11-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.96 Å) and three longer (3.25 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.76–2.92 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to three equivalent Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.69–2.89 Å. In the tenth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.74–2.92 Å. In the eleventh Ta site, Ta is bonded in a 2-coordinate geometry to five Ta and nine Al atoms. There are one shorter (3.07 Å) and one longer (3.29 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.80–3.32 Å. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.09 Å. There are a spread of Ta–Al bond distances ranging from 2.97–3.05 Å. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.98–3.00 Å. In the fourteenth Ta site, Ta is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ta–Al bond distances ranging from 2.63–2.82 Å. In the fifteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are nine shorter (3.02 Å) and three longer (3.03 Å) Ta–Al bond lengths. There are twenty-one inequivalent Al sites. In the first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with eight AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.95 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to four Ta and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.04 Å. In the fourth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.46–2.65 Å. In the fifth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa7Al5 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with three AlTa7Al5 cuboctahedra, edges with two AlTa7Al5 cuboctahedra, and faces with twelve AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.45–2.68 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.53–3.05 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. There are one shorter (2.49 Å) and two longer (2.55 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–3.07 Å. In the tenth Al site, Al is bonded in a 5-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the eleventh Al site, Al is bonded in a 6-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.01 Å. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to five Ta and four Al atoms. The Al–Al bond length is 2.88 Å. In the thirteenth Al site, Al is bonded in a 9-coordinate geometry to five Ta and four Al atoms. There are one shorter (2.66 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 10-coordinate geometry to six Ta and four Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. In the sixteenth Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with three AlTa6Al6 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.54 Å. In the seventeenth Al site, Al is bonded in a 8-coordinate geometry to two Ta and six Al atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Ta and seven Al atoms. In the nineteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are three shorter (2.55 Å) and three longer (2.86 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are one shorter (2.54 Å) and two longer (2.85 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two equivalent AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with ten AlTa6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Co4Cu by Materials Project

Co4CuAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the fifth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the ninth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the tenth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to two Co and ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–3.11 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. There are one shorter (2.70 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Co and two Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. The Al–Al bond length is 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.76 Å. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to three Co and one Cu atom. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.89 Å. In the fifteenth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.73 Å. In the seventeenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the twentieth Al site, Al is bonded in a distorted linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.95 Å. In the twenty-first Al site, Al is bonded in a linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. In the twenty-third Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Co4 by Materials Project

Al13Co4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.94 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.85 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.82 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.37–2.69 Å. In the fifth Co site, Co is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.88 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.31–2.83 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.37–2.70 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.74 Å. In the ninth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.26–2.62 Å. In the tenth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.27–2.68 Å. There are twenty-eight inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to four Co and one Al atom. The Al–Al bond length is 2.52 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to four Co atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the fifth Al site, Al is bonded in a linear geometry to two Co atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.82 Å. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Co and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.84 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Co atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the tenth Al site, Al is bonded in a distorted linear geometry to two Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two Co and three Al atoms. Both Al–Al bond lengths are 2.71 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to four Co and three Al atoms. There are one shorter (2.51 Å) and two longer (2.65 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to four Co atoms. In the fifteenth Al site, Al is bonded in a 11-coordinate geometry to four Co and seven Al atoms. There are two shorter (2.63 Å) and two longer (2.80 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a linear geometry to two equivalent Co atoms. In the seventeenth Al site, Al is bonded in a linear geometry to two equivalent Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.98 Å. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. The Al–Al bond length is 2.71 Å. In the nineteenth Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. In the twenty-first Al site, Al is bonded in a 4-coordinate geometry to four Co and one Al atom. The Al–Al bond length is 2.76 Å. In the twenty-second Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twenty-third Al site, Al is bonded in a 2-coordinate geometry to three Co and one Al atom. In the twenty-fourth Al site, Al is bonded in a 2-coordinate geometry to three Co and nine Al atoms. There are one shorter (2.80 Å) and one longer (2.93 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to three Co and one Al atom. In the twenty-eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Al34O56 by Materials Project

Mg5Al34O56 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Mg–O bond distances ranging from 1.86–2.02 Å. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mg–O bond distances ranging from 1.87–1.98 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 1.93–1.96 Å. In the fourth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mg–O bond distances ranging from 1.92–2.01 Å. In the fifth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 1.89–2.27 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Al–O bond distances ranging from 1.72–2.12 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.72–2.35 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.14 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.04 Å. In the tenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.75–1.93 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.12 Å. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.81 Å) and one longer (1.87 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Al–O bond distances ranging from 1.75–1.99 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.99 Å. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the twenty-fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.80–1.89 Å. In the twenty-seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.69–1.96 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the second O site, O is bonded to four Al atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the third O site, O is bonded to four Al atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded to one Mg and three Al atoms to form distorted OMgAl3 trigonal pyramids that share corners with two equivalent OAl4 tetrahedra, corners with two OMgAl3 trigonal pyramids, and edges with two OMgAl3 trigonal pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fifth O site, O is bonded to one Mg and three Al atoms to form distorted OMgAl3 trigonal pyramids that share corners with two equivalent OAl4 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, and edges with two equivalent OMgAl3 trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-ninth O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the thirty-first O site, O is bonded to one Mg and three Al atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the thirty-second O site, O is bonded to one Mg and three Al atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-fourth O site, O is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd3Al22 by Materials Project

Nd3La3Al22 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.63 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.26–3.60 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.27–3.60 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the third La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.64 Å. There are twenty-two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.77 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.77 Å. In the ninth Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.09 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.84–3.10 Å. In the thirteenth Al site, Al is bonded to four La and eight Al atoms to form distorted face-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–2.91 Å. In the fourteenth Al site, Al is bonded to two equivalent Nd, two equivalent La, and eight Al atoms to form distorted face-sharing AlLa2Nd2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–2.91 Å. In the fifteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the seventeenth Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms. In the eighteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the nineteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twenty-second Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. There are twenty-three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.92 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al45Cr7 by Materials Project

Al45Cr7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form corner-sharing CrAl12 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.56–2.89 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form distorted CrAl12 cuboctahedra that share a cornercorner with one CrAl12 cuboctahedra, a cornercorner with one AlAl8Cr4 cuboctahedra, and a faceface with one AlAl9Cr3 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.47–2.91 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. The Cr–Cr bond length is 2.64 Å. There are a spread of Cr–Al bond distances ranging from 2.47–2.79 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Cr and eight Al atoms to form AlAl8Cr4 cuboctahedra that share corners with two equivalent CrAl12 cuboctahedra and faces with two equivalent AlAl9Cr3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.57–2.70 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.88 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to three Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.03 Å. In the fourth Al site, Al is bonded to three Cr and nine Al atoms to form distorted AlAl9Cr3 cuboctahedra that share a cornercorner with one AlAl9Cr3 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and a faceface with one AlAl8Cr4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.84 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.84 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.92 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.96 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.93 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.98 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and eleven Al atoms. Both Al–Cr bond lengths are 2.77 Å. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the sixteenth Al site, Al is bonded in a 12-coordinate geometry to one Cr and ten Al atoms. There are one shorter (2.76 Å) and three longer (2.92 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. The Al–Al bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Co4 by Materials Project

Al13Co4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.92 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.83 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.79 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the fifth Co site, Co is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.91 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.31–2.82 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.79 Å. In the ninth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.26–2.64 Å. In the tenth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.26–2.65 Å. There are twenty-eight inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to four Co and one Al atom. The Al–Al bond length is 2.51 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to four Co atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two Co atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.82 Å. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Co and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.83 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Co atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the tenth Al site, Al is bonded in a distorted linear geometry to two Co atoms. In the eleventh Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to four Co and one Al atom. The Al–Al bond length is 2.51 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to four Co atoms. In the fifteenth Al site, Al is bonded in a 11-coordinate geometry to four Co and seven Al atoms. There are two shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a linear geometry to two equivalent Co atoms. In the seventeenth Al site, Al is bonded in a linear geometry to two equivalent Co atoms. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the nineteenth Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to four Co atoms. In the twenty-second Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twenty-third Al site, Al is bonded in a 2-coordinate geometry to three Co and one Al atom. In the twenty-fourth Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to three Co atoms. In the twenty-eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Al9 by Materials Project

Mn4Al9 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.76–3.04 Å. There are a spread of Mn–Al bond distances ranging from 2.54–3.11 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.74 Å. There are a spread of Mn–Al bond distances ranging from 2.46–2.68 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–2.57 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.72 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.60 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. The Mn–Mn bond length is 2.87 Å. There are a spread of Mn–Al bond distances ranging from 2.38–2.84 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.57–3.22 Å. There are sixteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and four Al atoms. There are two shorter (2.75 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.81 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. All Al–Al bond lengths are 2.86 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to five Mn and four Al atoms. There are two shorter (2.79 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to four Mn and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.95 Å. In the sixth Al site, Al is bonded to eight Mn and four Al atoms to form face-sharing AlMn8Al4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.61 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn and four Al atoms. All Al–Al bond lengths are 2.87 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.83 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Mn and six Al atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Mn and four Al atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Mn and three Al atoms. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. The Al–Al bond length is 2.71 Å. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. The Al–Al bond length is 2.45 Å. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to four Mn and six Al atoms.

36 MATERIALS SCIENCE↗