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DOE OSTI2020

Materials Data on Mg17Al11Si by Materials Project

Mg17Al11Si is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are two shorter (3.00 Å) and two longer (3.18 Å) Mg–Al bond lengths. The Mg–Si bond length is 2.86 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 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eleven Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.20 Å. The Mg–Si bond length is 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. The Mg–Si bond length is 3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are three shorter (3.15 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. The Mg–Si bond length is 2.95 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.14 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Si atom. Both Mg–Mg bond lengths are 3.05 Å. There are three shorter (3.07 Å) and two longer (3.10 Å) Mg–Al bond lengths. The Mg–Si bond length is 3.09 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 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–Al bond distances ranging from 2.91–3.18 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two equivalent Al, and one Si atom. Both Al–Al bond lengths are 2.79 Å. The Al–Si bond length is 2.62 Å. In the second 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 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Si atom. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. The Al–Si bond length is 2.71 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 (2.70 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 eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Si is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Sn by Materials Project

Mg17Al11Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first 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 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.13 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 3.08–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, eleven Al, and one Sn atom. There are one shorter (3.09 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.19–3.31 Å. The Mg–Sn bond length is 3.34 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.17–3.28 Å. There are two shorter (2.98 Å) and two longer (3.13 Å) Mg–Al bond lengths. The Mg–Sn bond length is 2.98 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are one shorter (2.92 Å) and two longer (2.96 Å) Mg–Al bond lengths. The Mg–Sn bond length is 3.22 Å. In the seventh 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 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. The Mg–Sn bond length is 3.06 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Sn atom. There are one shorter (3.03 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.20 Å. The Mg–Sn bond length is 3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 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–Al bond distances ranging from 2.93–3.22 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to six Mg, two equivalent Al, and one Sn atom. Both Al–Al bond lengths are 2.73 Å. The Al–Sn bond length is 2.82 Å. In the second 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 2.71–2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Sn atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Sn bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Sn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Al4I7 by Materials Project

La8Al4I7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded to three Al and four I atoms to form a mixture of distorted edge, face, and corner-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.23 Å) and one longer (3.29 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.42 Å. In the second La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.56 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) La–I bond lengths. In the third La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.50 Å. There are one shorter (3.32 Å) and two longer (3.50 Å) La–I bond lengths. In the fourth La site, La is bonded in a 6-coordinate geometry to three Al and three I atoms. There are one shorter (3.16 Å) and two longer (3.23 Å) La–Al bond lengths. There are one shorter (3.28 Å) and two longer (3.43 Å) La–I bond lengths. In the fifth La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.33 Å. There are a spread of La–I bond distances ranging from 3.22–3.47 Å. In the sixth La site, La is bonded to one Al and five I atoms to form distorted LaAlI5 octahedra that share edges with two equivalent LaAlI5 octahedra and edges with four LaAl3I4 pentagonal bipyramids. The La–Al bond length is 3.28 Å. There are a spread of La–I bond distances ranging from 3.21–3.56 Å. In the seventh La site, La is bonded in a 5-coordinate geometry to one Al and four I atoms. The La–Al bond length is 3.38 Å. There are a spread of La–I bond distances ranging from 3.22–3.33 Å. In the eighth La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with three LaAl3I4 pentagonal bipyramids, edges with two equivalent LaAlI5 octahedra, edges with two equivalent LaAl3I4 pentagonal bipyramids, and a faceface with one LaAl3I4 pentagonal bipyramid. There are one shorter (3.21 Å) and two longer (3.26 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.48 Å. In the ninth La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with four LaAl3I4 pentagonal bipyramids, edges with two equivalent LaAlI5 octahedra, edges with two equivalent LaAl3I4 pentagonal bipyramids, and faces with two LaAl3I4 pentagonal bipyramids. There are one shorter (3.22 Å) and two longer (3.27 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.26–3.42 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.53 Å. There are one shorter (3.43 Å) and two longer (3.51 Å) La–I bond lengths. In the eleventh La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) La–Al bond lengths. There are two shorter (3.33 Å) and two longer (3.44 Å) La–I bond lengths. In the twelfth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) La–Al bond lengths. There are two shorter (3.37 Å) and two longer (3.39 Å) La–I bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.61 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.60 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are eleven inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a 6-coordinate geometry to six La atoms. In the sixth I site, I is bonded to six La atoms to form distorted edge-sharing ILa6 pentagonal pyramids. In the seventh I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eighth I site, I is bonded in a distorted pentagonal planar geometry to five La atoms. In the ninth I site, I is bonded to five La atoms to form distorted ILa5 trigonal bipyramids that share edges with two equivalent ILa6 octahedra and edges with two equivalent ILa5 trigonal bipyramids. In the tenth I site, I is bonded to six La atoms to form distorted ILa6 octahedra that share edges with two equivalent ILa6 octahedra and edges with four equivalent ILa5 trigonal bipyramids. In the eleventh I site, I is bonded in a distorted T-shaped geometry to three La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Pd by Materials Project

Mg17PdAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first 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 3.05–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. The Mg–Pd bond length is 2.82 Å. There are two shorter (2.98 Å) and two longer (3.22 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Pd, and six Al atoms. There are two shorter (3.01 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.51 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and eleven Al atoms. There are two shorter (3.08 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. The Mg–Pd bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.04 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Pd bond length is 2.90 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 Å. In the eighth 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 3.10–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.23 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.00 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 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–Al bond distances ranging from 2.91–3.17 Å. Pd is bonded in a 11-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second 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 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Pd, and two Al atoms. Both Al–Al bond lengths are 2.69 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 (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Ag by Materials Project

Mg17AgAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first 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 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.15 Å. The Mg–Ag bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third 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 3.04–3.17 Å. There are two shorter (3.08 Å) and four longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Ag, and eleven Al atoms. Both Mg–Mg bond lengths are 3.12 Å. The Mg–Ag bond length is 3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.18 Å. The Mg–Ag bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Ag bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the eighth 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 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ag, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ag bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 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–Al bond distances ranging from 2.90–3.17 Å. Ag is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.79 Å) Ag–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second 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 third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 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 eight Mg and three Al atoms. The Al–Al bond length is 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg17Al11 by Materials Project

LiMg17Al11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Li–Mg bond distances ranging from 2.93–3.21 Å. There are one shorter (2.71 Å) and two longer (2.76 Å) Li–Al bond lengths. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.04 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are two shorter (3.00 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, four Mg, and eleven Al atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fourth 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 (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.23 Å. In the eighth 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 3.13–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to one Li, four Mg, and five 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 3.06–3.13 Å. In the tenth 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 2.91–3.17 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–Al bond distances ranging from 2.90–3.19 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two equivalent Al atoms. Both Al–Al bond lengths are 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 a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two Al atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11In by Materials Project

Mg17InAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first 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 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.11 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, one In, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.30 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.03 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. The Mg–In bond length is 2.95 Å. There are two shorter (2.98 Å) and two longer (3.16 Å) Mg–Al bond lengths. In the fifth 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 3.16–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. The Mg–In bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.29 Å. In the seventh 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 3.11–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one In, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 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–Al bond distances ranging from 2.92–3.22 Å. In is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.83 Å) and two longer (2.90 Å) In–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the second 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 2.71–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Rh by Materials Project

Mg17RhAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. The Mg–Rh bond length is 2.81 Å. There are two shorter (2.98 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Rh, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. The Mg–Rh bond length is 3.43 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and eleven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Rh bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.23 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.19 Å. The Mg–Rh bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.03 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Rh bond length is 2.88 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.19 Å. In the eighth 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 2.89–3.24 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Mg–Mg bond lengths. The Mg–Rh bond length is 2.97 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 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–Al bond distances ranging from 2.92–3.15 Å. Rh is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) Rh–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å. In the second 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 2.66–2.76 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and one Al atom. The Al–Al bond length is 2.69 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 (2.70 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 eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Zn by Materials Project

Mg17ZnAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.04 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.09 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Zn, and eleven Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.20 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Zn bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.18 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.09 Å) and two longer (3.11 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. The Mg–Zn bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.16 Å. The Mg–Zn bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.19 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.12 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zn, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.10 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 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–Al bond distances ranging from 2.90–3.17 Å. Zn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Zn–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg, one Zn, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 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 (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Zn, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 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 eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Ga by Materials Project

Mg17GaAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first 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 3.05–3.14 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Ga, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 3.23 Å. There are eight shorter (3.20 Å) and three longer (3.21 Å) Mg–Al bond lengths. In the third 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 two longer (3.05 Å) Mg–Mg bond lengths. There are four shorter (3.09 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.86 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. The Mg–Ga bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.96 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ga, and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Ga bond length is 3.11 Å. All Mg–Al bond lengths are 3.10 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 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–Al bond distances ranging from 2.90–3.17 Å. Ga is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Ga–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 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 (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg8Al17Si19O72 by Materials Project

KMg8Al17Si19O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.44 Å. In the sixth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.38 Å. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.28 Å. There are seventeen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.73 Å) and two longer (1.81 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 two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the ninth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–O bond distances ranging from 1.69–1.78 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Al–O bond distances ranging from 1.69–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the fourteenth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fifteenth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.83 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. There are nineteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al7Cu2)4 by Materials Project

Pr3(Cu2Al7)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to five Cu and fifteen Al atoms. There are a spread of Pr–Cu bond distances ranging from 3.43–3.56 Å. There are a spread of Pr–Al bond distances ranging from 3.21–3.38 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Cu and fourteen Al atoms. There are two shorter (3.40 Å) and four longer (3.56 Å) Pr–Cu bond lengths. There are a spread of Pr–Al bond distances ranging from 3.22–3.37 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.57–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Al bond distances ranging from 2.61–2.71 Å. In the third Cu site, Cu is bonded to two Pr and ten Al atoms to form distorted CuPr2Al10 cuboctahedra that share corners with three equivalent CuPr2Al10 cuboctahedra, corners with three AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al8Cu2 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.58–2.88 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and six Al atoms. The Al–Al bond length is 2.71 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.67 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. In the ninth Al site, Al is bonded to two Pr, two equivalent Cu, and eight Al atoms to form distorted AlPr2Al8Cu2 cuboctahedra that share a cornercorner with one CuPr2Al10 cuboctahedra, corners with five AlPr2Al10 cuboctahedra, and faces with two equivalent CuPr2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.72 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.72 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.73 Å. In the fifth 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 2.33–2.53 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the seventh 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 2.32–2.53 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.30 Å. There are seven 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 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 1.85–1.98 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 1.85–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.33 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 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 two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. 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 54–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. 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 54–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. 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 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the ninth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the tenth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the eleventh O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the twelfth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Al and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.04 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.77 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.01 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the seventh Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. There are seven 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 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 1.85–1.97 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 1.85–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 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 two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. 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 53–57°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. 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 53–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 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 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Al and one Si atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the thirty-eighth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the thirty-ninth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the fortieth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Al19Co6 by Materials Project

U2Co6Al19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.29 Å) and one longer (3.41 Å) U–Co bond lengths. There are a spread of U–Al bond distances ranging from 3.04–3.25 Å. In the second U site, U is bonded in a 10-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.43 Å) U–Co bond lengths. There are a spread of U–Al bond distances ranging from 3.02–3.39 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to two U and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.49 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.62 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.68 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to two U and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.43–2.52 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. The Al–Al bond length is 2.85 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to two U, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.85 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to one U, four Co, and two Al atoms. The Al–Al bond length is 2.64 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two U, three Co, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.95 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two U, two Co, and four Al atoms. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to one U and two equivalent Co atoms. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to one U and two equivalent Co atoms. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two U, two Co, and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two U, two Co, and one Al atom. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to one U, four Co, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AlB14)2 by Materials Project

Mg(AlB14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to sixteen B atoms. There are a spread of Mg–B bond distances ranging from 2.33–2.91 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Mg–B bond distances ranging from 2.45–2.73 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Al–B bond distances ranging from 2.04–2.60 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Al–B bond distances ranging from 2.05–2.49 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Al–B bond distances ranging from 2.08–2.61 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.18–2.69 Å. There are fifty-six inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.85 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. There are a spread of B–B bond distances ranging from 1.72–2.01 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fifth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.84 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the ninth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the fourteenth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) B–B bond length. In the fifteenth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the sixteenth B site, B is bonded in a 6-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the seventeenth B site, B is bonded in a 6-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the eighteenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is two shorter (1.76 Å) and one longer (1.85 Å) B–B bond length. In the nineteenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the twentieth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.77 Å. In the twenty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the twenty-second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.75 Å. In the twenty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.80–1.84 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is three shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the twenty-sixth B site, B is bonded in a 7-coordinate geometry to one Mg, two Al, and four B atoms. There is one shorter (1.75 Å) and one longer (2.05 Å) B–B bond length. In the twenty-seventh B site, B is bonded in a 7-coordinate geometry to one Mg, two Al, and four B atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. The B–B bond length is 1.79 Å. In the twenty-ninth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the thirtieth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.74 Å) and one longer (2.07 Å) B–B bond length. In the thirty-first B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the thirty-second B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the thirty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is two shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. The B–B bond length is 1.81 Å. In the thirty-fifth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.86 Å. In the thirty-sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the thirty-seventh B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the thirty-eighth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the thirty-ninth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the fortieth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the forty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.78 Å) and two longer (1.83 Å) B–B bond length. In the forty-second B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the forty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the forty-fourth B site, B is bonded in a 6-coordinate geometry to one Al and six B atoms. There is one shorter (1.72 Å) and two longer (1.80 Å) B–B bond length. In the forty-fifth B site, B is bonded in a 6-coordinate geometry to one Al and six B atoms. There is one shorter (1.78 Å) and one longer (1.83 Å) B–B bond length. In the forty-sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is two shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the forty-seventh B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) B–B bond length. In the forty-eighth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. The B–B bond length is 1.78 Å. In the forty-ninth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. Both B–B bond lengths are 1.79 Å. In the fiftieth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. In the fifty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.88 Å. In the fifty-second B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. Both B–B bond lengths are 1.79 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.73 Å) and one longer (2.00 Å) B–B bond length. In the fifty-fourth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. The B–B bond length is 1.82 Å. In the fifty-fifth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. In the fifty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg18Al11 by Materials Project

Mg18Al11 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eleven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Mg and three Al atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are one shorter (2.78 Å) and two longer (2.84 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.20 Å. There are two shorter (2.96 Å) and two longer (3.19 Å) Mg–Al bond lengths. 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 3.09–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. In the tenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. There are six 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 2.72–2.76 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 (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two Al atoms. The Al–Al bond length is 2.81 Å. In the fourth 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 2.71–2.78 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the sixth Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al4Co)2 by Materials Project

CaCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and three Al atoms. There are two shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.03 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.89 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and six Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.

36 MATERIALS SCIENCE↗