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Materials Data on Mg41Al67 by Materials Project

Mg41Al67 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Al atoms to form distorted MgMg3Al9 cuboctahedra that share corners with four MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with seven MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with six MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four Al atoms to form distorted MgMg8Al4 cuboctahedra that share corners with four equivalent MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with eight AlMg6Al6 cuboctahedra, and faces with ten MgMg8Al4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.16 Å) Mg–Mg bond lengths. All Mg–Al bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to six Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg5Al7 cuboctahedra, edges with nine MgMg3Al9 cuboctahedra, edges with fifteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twenty-four MgMg3Al9 cuboctahedra, faces with two equivalent MgMg8Al4 cuboctahedra, and faces with sixteen AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 2.98 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are a spread of Al–Mg bond distances ranging from 2.97–2.99 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the second Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg4Al8 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.99 Å) and two longer (3.02 Å) Al–Mg bond lengths. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fourth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fifth Al site, Al is bonded to five Mg and seven Al atoms to form distorted AlMg5Al7 cuboctahedra that share corners with four equivalent MgMg6Al6 cuboctahedra, corners with six AlAl12 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with seven MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the seventh Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with five MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–3.05 Å. In the eighth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg5Al7 cuboctahedra. Both Al–Mg bond lengths are 2.99 Å. There are one shorter (2.98 Å) and two longer (3.06 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Al bond length is 3.06 Å. In the tenth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twelve equivalent AlMg5Al7 cuboctahedra, edges with twenty-four equivalent MgMg3Al9 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the eleventh Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Mg bond length is 2.97 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the twelfth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the thirteenth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are two shorter (2.88 Å) and one longer (3.08 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. The Al–Al bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17Mo4 by Materials Project

Al17Mo4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.90 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.91 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.71 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. 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 five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 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 five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.67 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. The Al–Al bond length is 2.80 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.80 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12I by Materials Project

Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al24Zn3O40 by Materials Project

Zn3Al24O40 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.90 Å) and three longer (1.92 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.95 Å) and three longer (1.97 Å) Zn–O bond length. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third 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 are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.78 Å) and one longer (1.91 Å) Al–O bond length. In the seventh 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 1.84–2.01 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. 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 54–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. 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 52–58°. There is three shorter (1.76 Å) and one longer (1.81 Å) Al–O bond length. 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 53–57°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the seventeenth 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 (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the nineteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the second O site, O is bonded to one Zn and three Al atoms to form distorted edge-sharing OAl3Zn tetrahedra. In the third O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Zn and two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four 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 trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent 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 to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. 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 to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two OAl3Zn tetrahedra, edges with two OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. 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 to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to 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 to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to 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 rectangular see-saw-like geometry to four 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 distorted rectangular see-saw-like geometry to one Zn and three Al atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three 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 distorted tetrahedral geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al32O51 by Materials Project

K6Al32O51 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. In the third K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. There are nineteen 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 1.87–1.94 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 1.85–2.03 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 1.84–2.03 Å. In the fourth 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 1.84–2.02 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 six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is three shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. In the 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 52–54°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the 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 54–55°. There is one shorter (1.76 Å) and three longer (1.80 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.78 Å) and three longer (1.83 Å) Al–O bond length. In the tenth 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 1.74–2.10 Å. In the eleventh 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 1.74–2.10 Å. In the twelfth 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 1.84–2.03 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 49–63°. There are a spread of Al–O bond distances ranging from 1.80–1.94 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 50–59°. There is one shorter (1.79 Å) and three longer (1.83 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.67 Å) and three longer (1.82 Å) Al–O bond length. In the sixteenth 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 seventeenth 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 1.74–2.11 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 1.84–2.02 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 1.83–2.05 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and three 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 distorted tetrahedral geometry to one K and 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 tetrahedral geometry to one K and three Al atoms. In the ninth O site, O is bonded in a linear geometry to two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K and three 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 3-coordinate geometry to one K and three 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 distorted trigonal non-coplanar geometry to one K and two 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 3-coordinate geometry to one K and three 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 4-coordinate geometry to one K and three Al atoms. In the twentieth O site, O is bonded in a single-bond geometry to six K and one Al atom. In the twenty-first O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three 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 4-coordinate geometry to one K and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Au by Materials Project

Mg16AuAl12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Au, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. The Mg–Au bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.35 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and six Al atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Mg bond lengths. The Mg–Au bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 Å. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.10 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. The Mg–Au bond length is 2.84 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.20 Å. The Mg–Au bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.12 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. The Mg–Au bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.25 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.05–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and five Al atoms. The Mg–Au bond length is 2.87 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.20 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Au, and five Al atoms. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.08 Å. Au is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Au–Al bond distances ranging from 2.70–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.73 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 1-coordinate geometry to six Mg, one Au, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pt by Materials Project

Mg16PtAl12 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Pt bond length is 2.94 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.30 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.33 Å. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.14 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. The Mg–Pt bond length is 2.76 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.15 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. The Mg–Pt bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.05 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.07 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.14 Å. The Mg–Pt bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.08–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg, one Pt, and four Al atoms. The Mg–Pt bond length is 2.79 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.15 Å. Pt is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pt, and three Al atoms. There are two shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pt, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.65 Å) and one longer (2.72 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.73 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 1-coordinate geometry to five Mg, one Pt, and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cl by Materials Project

Mg16Al12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, six Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.18 Å. The Mg–Cl bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.97–2.99 Å. The Mg–Cl bond length is 2.69 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.31 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.35 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.22 Å. The Mg–Cl bond length is 3.12 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.11 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.23 Å. The Mg–Cl bond length is 3.07 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.28 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.21 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.33 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, four Al, and one Cl atom. There are a spread of Mg–Al bond distances ranging from 2.96–3.01 Å. The Mg–Cl bond length is 2.72 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Cl is bonded in a 3-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Al51Cr7 by Materials Project

Ca4Cr7Al51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.14–3.44 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to fifteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.15–3.23 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.14–3.41 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to fifteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.15–3.23 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six AlCaAl10Cr cuboctahedra and faces with six AlCaAl10Cr cuboctahedra. There are six shorter (2.54 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.41–2.66 Å. In the third Cr site, Cr is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.41–2.67 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.83 Å. In the second 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 2.70–3.02 Å. In the third Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with five AlCaAl10Cr cuboctahedra, edges with two equivalent AlCaAl10Cr cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with nine AlCaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.66–3.11 Å. In the fourth Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with six AlCaAl10Cr cuboctahedra, an edgeedge with one CrAl12 cuboctahedra, and faces with seven AlCaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.66–3.05 Å. In the fifth 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 2.70–3.03 Å. In the sixth Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with five AlCaAl10Cr cuboctahedra, edges with two equivalent AlCaAl10Cr cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with nine AlCaAl10Cr cuboctahedra. There are four shorter (2.79 Å) and two longer (3.11 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with six AlCaAl10Cr cuboctahedra, an edgeedge with one CrAl12 cuboctahedra, and faces with seven AlCaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–3.04 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.73 Å. In the ninth Al site, Al is bonded in a distorted linear geometry to two Ca and eight Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Cr and eight Al atoms. Both Al–Al bond lengths are 2.85 Å. In the eleventh 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 2.69–2.88 Å. In the twelfth Al site, Al is bonded in a 11-coordinate geometry to two Ca, two Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.99 Å. In the thirteenth Al site, Al is bonded in a 11-coordinate geometry to two Ca, one Cr, and eight Al atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to two Ca, one Cr, and eight Al atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Al18Ni5 by Materials Project

U4Ni5Al18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.20 Å. There are a spread of U–Al bond distances ranging from 2.99–3.44 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.20 Å. There are a spread of U–Al bond distances ranging from 2.99–3.35 Å. In the third U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.21 Å. There are a spread of U–Al bond distances ranging from 3.00–3.55 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.22 Å. There are a spread of U–Al bond distances ranging from 2.97–3.37 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.62 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.49 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.50 Å. In the fourth 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 2.39–2.73 Å. In the fifth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.36–2.58 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to three U, one Ni, and four Al atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four U and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.85–3.07 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.19 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two U, two Ni, and two equivalent Al atoms. In the fifth Al site, Al is bonded to two U, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlU2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three U, two equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 5-coordinate geometry to two U and five Ni atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom. The Al–Al bond length is 2.98 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U, three Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted water-like geometry to three U, two equivalent Ni, and one Al atom. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to three U, two Ni, and three Al atoms. In the thirteenth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three U, three Ni, and one Al atom. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four U and seven Al atoms. There are two shorter (2.86 Å) and one longer (3.02 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted single-bond geometry to three U, one Ni, and four Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U, three Ni, and one Al atom. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three U, two Ni, and three Al atoms. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Al5Re)2 by Materials Project

TbRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.11–3.31 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Re and sixteen Al atoms. All Tb–Re bond lengths are 3.44 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. Re is bonded in a 10-coordinate geometry to one Tb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.98 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.99 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.63 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.77–2.98 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al12Si12H6ClO48 by Materials Project

Na7Al12Si12H6O48Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. The Na–Cl bond length is 2.55 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one H, three O, and one Cl atom. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. The Na–Cl bond length is 2.53 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.91 Å. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.95 Å. In the fourth Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.92 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.91 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.76 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-sixth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.54–3.24 Å. There are eighteen inequivalent Al sites. In the first 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. In the second 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 three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the third 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 53–56°. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fourth 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. In the fifth 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 1.81–2.09 Å. In the sixth 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 are a spread of Al–O bond distances ranging from 1.81–1.85 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 53–59°. There is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. In the 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 53–54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the ninth 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 53–56°. There are a spread of Al–O bond distances ranging from 1.71–1.83 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 1.83–2.05 Å. In the eleventh 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 1.82–2.01 Å. In the twelfth 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 1.83–2.04 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 six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 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 1.82–2.01 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 53–54°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Al–O bond distances ranging from 1.81–1.86 Å. In the eighteenth 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 1.89–1.95 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four 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 trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three 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 planar 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 rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Pr and two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four 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 non-coplanar 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 4-coordinate geometry to one Pr and three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three 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 to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. 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 trigonal non-coplanar geometry to three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. 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 in a 2-coordinate geometry to one Pr and two Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al45V7 by Materials Project

Al45V7 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 V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share a cornercorner with one VAl12 cuboctahedra, a cornercorner with one AlAl8V4 cuboctahedra, and faces with two AlAl9V3 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.53–2.92 Å. In the second V site, V is bonded in a distorted q6 geometry to one V and eleven Al atoms. The V–V bond length is 2.58 Å. There are a spread of V–Al bond distances ranging from 2.52–2.86 Å. In the third V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with two equivalent VAl12 cuboctahedra and faces with two equivalent AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.60–2.90 Å. There are sixteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.14 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to three V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.98 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.95 Å. In the eighth Al site, Al is bonded to three V and nine Al atoms to form distorted AlAl9V3 cuboctahedra that share corners with two AlAl9V3 cuboctahedra, a faceface with one VAl12 cuboctahedra, and a faceface with one AlAl8V4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.85 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to two V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with two AlAl9V3 cuboctahedra and faces with two VAl12 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.84 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent V and nine Al atoms. There are one shorter (2.75 Å) and one longer (2.90 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. The Al–Al bond length is 2.80 Å. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. In the sixteenth Al site, Al is bonded to four equivalent V and eight Al atoms to form AlAl8V4 cuboctahedra that share corners with two equivalent VAl12 cuboctahedra and faces with two equivalent AlAl9V3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al5Re)2 by Materials Project

DyRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.31 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Re and sixteen Al atoms. All Dy–Re bond lengths are 3.44 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. Re is bonded in a 10-coordinate geometry to one Dy and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.87 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.98 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.63 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Al14Si10(AgO16)3 by Materials Project

Rb11Al14Si10(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.38 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two Ag and two O atoms. There are one shorter (4.20 Å) and one longer (4.24 Å) Rb–Ag bond lengths. There are one shorter (3.07 Å) and one longer (3.16 Å) Rb–O bond lengths. In the third Rb site, Rb is bonded in a T-shaped geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to one Ag and five O atoms. The Rb–Ag bond length is 4.21 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.35 Å. In the fifth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.21 Å. In the sixth Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and five O atoms. There are one shorter (3.96 Å) and one longer (4.21 Å) Rb–Ag bond lengths. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and two O atoms. There are one shorter (3.95 Å) and one longer (4.11 Å) Rb–Ag bond lengths. There are one shorter (2.71 Å) and one longer (3.07 Å) Rb–O bond lengths. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.12 Å. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.13 Å. In the tenth Rb site, Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Rb–O bond lengths. In the eleventh Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to two Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the second Ag site, Ag is bonded in a distorted trigonal pyramidal geometry to three Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to two Rb and two Ag atoms. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.75 Å. In the eighth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.82 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-fourth O site, O is bonded in a linear geometry to one Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted bent 150

36 MATERIALS SCIENCE↗