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DOE OSTI2020

Materials Data on Al22Mo5 by Materials Project

Al22Mo5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.96 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with six AlAl9Mo3 cuboctahedra, edges with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.92 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with six MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.88 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mo and three Al atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.82 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.80 Å. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the seventh Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are one shorter (2.86 Å) and two longer (2.88 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four equivalent Mo and one Al atom. The Al–Al bond length is 2.72 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with seven AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four MoAl12 cuboctahedra. The Al–Al bond length is 2.87 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al10Si14(AgO16)3 by Materials Project

Na7Al10Si14(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.40 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.77 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.76 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.49 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.56 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.48 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.85 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn14Al56Ge3 by Materials Project

Mn14Al56Ge3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.39–2.85 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to eleven Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–3.17 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to nine Al and one Ge atom. There are a spread of Mn–Al bond distances ranging from 2.42–2.53 Å. The Mn–Ge bond length is 2.84 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two Mn, three Al, and one Ge atom. There are a spread of Al–Al bond distances ranging from 2.74–2.89 Å. The Al–Ge bond length is 2.73 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Mn, three equivalent Al, and one Ge atom. All Al–Al bond lengths are 2.65 Å. The Al–Ge bond length is 2.64 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Mn and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.93 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and two equivalent Al atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 4-coordinate geometry to three Mn, seven Al, and one Ge atom. There are one shorter (2.67 Å) and one longer (2.79 Å) Al–Al bond lengths. The Al–Ge bond length is 2.97 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to three equivalent Mn and seven Al atoms. Both Al–Al bond lengths are 2.58 Å. In the ninth Al site, Al is bonded in a 1-coordinate geometry to three Mn, one Al, and one Ge atom. The Al–Ge bond length is 2.65 Å. In the tenth Al site, Al is bonded in a 10-coordinate geometry to two Mn, four Al, and one Ge atom. The Al–Ge bond length is 2.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Al atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to one Mn and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb9Na2Al11Si13O48 by Materials Project

Rb9Na2Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.21 Å. In the third Rb site, Rb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.36 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.26 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.16 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.63–3.30 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.30 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.52 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.38 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.78 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 AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth 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 a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth 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 a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the eleventh O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Rb and two Al atoms. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al21Pt5 by Materials Project

Al21Pt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to eleven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Pt–Al bond distances ranging from 2.64–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–3.16 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Pt and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.81 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three Pt and four Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.81 Å) and three longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pt and three Al atoms. There are one shorter (2.84 Å) and one longer (3.02 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Pt and ten Al atoms. There are two shorter (2.71 Å) and four longer (2.98 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.79 Å) and three longer (2.82 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a trigonal planar geometry to three equivalent Pt and three equivalent Al atoms. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the tenth Al site, Al is bonded in a 1-coordinate geometry to two Pt and five Al atoms. The Al–Al bond length is 2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to four Pt and three equivalent Al atoms. In the twelfth Al site, Al is bonded in a 9-coordinate geometry to three Pt and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Sn by Materials Project

Mg16Al12Sn is gamma-brass-derived structured and 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 1-coordinate geometry to three Mg, six Al, and one Sn atom. There are two shorter (3.07 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. The Mg–Sn bond length is 3.10 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are one shorter (3.13 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Sn atom. All Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. The Mg–Sn bond length is 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.16 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 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.12 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 3.06–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.21 Å. The Mg–Sn bond length is 3.13 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 2.92–3.12 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 (2.68 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, three Al, and one Sn atom. Both Al–Al bond lengths are 2.72 Å. The Al–Sn bond length is 2.92 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 2.72–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–Sn bond length is 3.02 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 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh 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. Sn is bonded in a 10-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Al23Ni6 by Materials Project

Ce4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.26 Å. There are a spread of Ce–Al bond distances ranging from 3.06–3.41 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.29 Å. There are a spread of Ce–Al bond distances ranging from 3.07–3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.53 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.81 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ce, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Ce and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.19 Å. In the fourth Al site, Al is bonded to two Ce, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlCe2Al8Ni2 cuboctahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Ce, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to three Ce, two Ni, and three Al atoms. In the eighth Al site, Al is bonded in a distorted single-bond geometry to three Ce, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce, three Ni, and one Al atom. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce and six Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Ce, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pd by Materials Project

Mg16PdAl12 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 four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.24 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 3.05–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and six Al atoms. There are two shorter (3.08 Å) and two longer (3.21 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.98 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and six Al atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–Pd bond length is 2.86 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.28 Å. The Mg–Pd bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.11 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.16 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 3.06–3.13 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pd, and five Al atoms. The Mg–Mg bond length is 3.16 Å. The Mg–Pd bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.09 Å. Pd is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pd, and three Al atoms. There are one shorter (2.71 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg 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 2.69–2.74 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.73 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and three Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12F by Materials Project

Mg16Al12F 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 single-bond geometry to two equivalent Mg, four Al, and one F atom. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.92 Å) and two longer (2.96 Å) Mg–Al bond lengths. The Mg–F bond length is 2.05 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and twelve Al atoms. There are one shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.38 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.21 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 2.98 Å. There are four shorter (3.02 Å) and two longer (3.20 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a single-bond geometry to five Mg, four Al, and one F atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.09 Å. The Mg–F bond length is 2.15 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to six Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.14 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 (3.01 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 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 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.10 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 2.99–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to five Mg, three Al, and one F atom. There are two shorter (2.69 Å) and one longer (2.72 Å) Al–Al bond lengths. The Al–F bond length is 2.46 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 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 (2.70 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.79 Å. F is bonded in a 3-coordinate geometry to three Mg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12In by Materials Project

Mg16InAl12 is gamma-brass-derived structured and 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 11-coordinate geometry to four Mg, one In, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. The Mg–In bond length is 3.50 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, one In, and six Al atoms. There are two shorter (3.07 Å) and one longer (3.11 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.07 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the third 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 3.13–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. The Mg–In bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are three shorter (3.14 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. The Mg–Mg bond length is 3.13 Å. The Mg–In bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.21 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 2.91–3.14 Å. In is bonded in a 10-coordinate geometry to eight Mg and five Al atoms. There are a spread of In–Al bond distances ranging from 2.94–3.31 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 (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg, one In, and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one In, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.76 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one In, and three Al atoms. There are one shorter (2.68 Å) and one longer (2.80 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. The Al–Al bond length is 2.72 Å. In the seventh 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Hg by Materials Project

Mg16HgAl12 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 11-coordinate geometry to four Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. The Mg–Hg bond length is 3.45 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.11 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 3.09–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.16 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.37 Å. The Mg–Hg bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.18 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.28 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. The Mg–Hg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.18 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 3.11–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.25 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Hg bond length is 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.21 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 (3.06 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Hg, and five Al atoms. The Mg–Mg bond length is 3.17 Å. The Mg–Hg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.21 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 2.91–3.14 Å. Hg is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.86 Å) and two longer (2.97 Å) Hg–Al bond lengths. 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 (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, 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 2.70–2.74 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 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 2.79 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the seventh 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Ga by Materials Project

Mg16GaAl12 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 11-coordinate geometry to four Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. The Mg–Ga bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 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 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. The Mg–Ga bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.22 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Ga bond length is 3.12 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 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 2.90–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–Ga bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 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 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and five Al atoms. The Mg–Mg bond length is 3.15 Å. The Mg–Ga bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 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 2.90–3.13 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.80 Å) and two longer (2.88 Å) Ga–Al bond lengths. 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 (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.69 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 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al19Co6 by Materials Project

Pr2Co6Al19 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 two Co and thirteen Al atoms. There are one shorter (3.39 Å) and one longer (3.44 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.07–3.30 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.36 Å) and one longer (3.45 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.05–3.40 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.53 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 2.33–2.62 Å. In the fourth 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 2.35–2.67 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and one Al atom. The Al–Al bond length is 2.60 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the seventh Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and six Al atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 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 four Mg and twelve 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 3.17–3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.14 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 (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 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 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (3.05 Å) and four longer (3.11 Å) Mg–Al bond lengths. 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 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 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 2.87–3.13 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.77 Å. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 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 (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.93 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 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ScAl12 by Materials Project

Mg16ScAl12 is gamma-brass-derived structured and 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 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Sc, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Sc, and six Al atoms. There are two shorter (3.03 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.53 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Sc bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. The Mg–Sc bond length is 3.20 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 two shorter (3.15 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 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 (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 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 2.90–3.22 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. Sc is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Sc–Al bond distances ranging from 2.91–3.06 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, 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 eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.78 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.72 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. There are one shorter (2.68 Å) and one longer (2.77 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. 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 Mg16ZrAl12 by Materials Project

Mg16ZrAl12 is gamma-brass-derived structured and 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 10-coordinate geometry to three Mg, one Zr, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.05 Å. There are four shorter (3.08 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.12–3.31 Å. In the third 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 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zr, and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Zr bond length is 3.49 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. The Mg–Zr bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. The Mg–Zr bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.42 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 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 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. The Mg–Zr bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. Zr is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.03 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 (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg, one Zr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are one shorter (2.72 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 (2.68 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. 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 Mg16Al12H by Materials Project

Mg16Al12H 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 single-bond geometry to two equivalent Mg, four Al, and one H atom. Both Mg–Mg bond lengths are 3.08 Å. There are two shorter (2.91 Å) and two longer (3.06 Å) Mg–Al bond lengths. The Mg–H bond length is 1.97 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 3.02–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.35 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one H atom. 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 2.90–3.16 Å. The Mg–H bond length is 2.19 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.09 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.14 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 (3.02 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.01–3.16 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 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 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 2.96–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a single-bond geometry to five Mg, three Al, and one H atom. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. The Al–H bond length is 1.89 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.75 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 (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. In the seventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.75 Å. H is bonded in a tetrahedral geometry to three Mg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Br by Materials Project

Mg16Al12Br 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 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.12 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, six Al, and one Br atom. There are two shorter (3.10 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Al bond lengths. The Mg–Br bond length is 3.01 Å. In the third 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 3.08–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, four Al, and one Br atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–2.99 Å. The Mg–Br bond length is 2.90 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.33 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. The Mg–Br bond length is 3.33 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.32 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.26 Å. The Mg–Br bond length is 3.08 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 2.90–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Br atom. Both Al–Al bond lengths are 2.72 Å. The Al–Br bond length is 3.11 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 2.68–2.75 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 (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.77 Å. Br is bonded in a 5-coordinate geometry to seven Mg and one Al atom.

36 MATERIALS SCIENCE↗