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DOE OSTI2020

Materials Data on Mg16Al12Zn by Materials Project

Mg16ZnAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten 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 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.15 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Zn, and six Al atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.25 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.10 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.15–3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg, one Zn, and six Al atoms. There are two shorter (3.06 Å) and two longer (3.35 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zn, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.22 Å. The Mg–Zn bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.10 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zn, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. The Mg–Zn bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Zn, and five Al atoms. The Mg–Mg bond length is 3.16 Å. The Mg–Zn bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.12 Å. Zn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Zn–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zn, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to 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 sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zn, and three Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Mg4Al3)4 by Materials Project

Na(Mg4Al3)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Na–Mg bond distances ranging from 3.09–3.64 Å. There are a spread of Na–Al bond distances ranging from 3.01–3.18 Å. There are ten 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 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to one Na, three Mg, and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to one Na, four Mg, and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the ninth 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 2.91–3.20 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.95–3.18 Å. There are seven 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 one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Na, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the fourth Al site, Al is bonded in a distorted q6 geometry to one Na, seven Mg, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 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 one Na, seven Mg, and three Al atoms. In the seventh 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 Ta2Al3V4C3 by Materials Project

Ta2V4Al3C3 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.84 Å. All Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.88 Å. All Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.84 Å. All Ta–C bond lengths are 2.16 Å. There are eight inequivalent V sites. In the first V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the third V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.04 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.77 Å. All V–C bond lengths are 2.05 Å. In the fifth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the sixth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.04 Å. In the seventh V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.75 Å. All V–C bond lengths are 2.04 Å. In the eighth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.74 Å. All V–C bond lengths are 2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa6 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa6 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.99 Å. In the third Al site, Al is bonded to six V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa6 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa6 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–18°. All Al–Al bond lengths are 2.99 Å. In the fifth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. In the sixth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. There are six inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to three equivalent Ta and three equivalent V atoms to form CTa3V3 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa3V3 octahedra. In the third C site, C is bonded to three equivalent Ta and three equivalent V atoms to form CTa3V3 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa3V3 octahedra. In the fourth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra. In the fifth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlAl6V6 cuboctahedra, edges with six AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra. In the sixth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl22O34 by Materials Project

GdAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.81 Å) and two longer (1.83 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Gd and three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Gd and two Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Al23Ni6 by Materials Project

Sm4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.28 Å. There are a spread of Sm–Al bond distances ranging from 3.07–3.39 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.34 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.76 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.38–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to two Sm, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlSm2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.89–3.18 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm, three Ni, and one Al atom. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, three equivalent Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.77 Å. In the fifth Al site, Al is bonded in a distorted single-bond geometry to three Sm, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Sm, three Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Sm, two Ni, and three Al atoms. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and one Al atom. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Sm, two Ni, and five Al atoms. In the eleventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al6Si3(HO12)2 by Materials Project

Ca6Al6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the tenth 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 2.26–2.50 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted single-bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten 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 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 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 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 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 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 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six 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 2.89–3.17 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Li, seven 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 one Li, seven Mg, and three 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 a spread of Al–Al bond distances ranging from 2.69–2.76 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 one Li, seven Mg, and three Al atoms. In the seventh 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 Mg17Al11Pb by Materials Project

Mg17Al11Pb 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 3.02–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are four shorter (3.09 Å) and two longer (3.12 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, eleven Al, and one Pb atom. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.35 Å. The Mg–Pb bond length is 3.38 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.33 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Al bond lengths. The Mg–Pb bond length is 3.01 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.92–2.96 Å. The Mg–Pb bond length is 3.24 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 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.15 Å. The Mg–Pb bond length is 3.11 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, five Al, and one Pb atom. There are one shorter (3.03 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.25 Å. The Mg–Pb bond length is 3.23 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 2.88–3.27 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 2.95–3.24 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Mg, two equivalent Al, and one Pb atom. Both Al–Al bond lengths are 2.72 Å. The Al–Pb bond length is 2.90 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 2.73–2.77 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 (2.82 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 Pb atom. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. The Al–Pb bond length is 2.98 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 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Pb is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
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.

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