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DOE OSTI2020

Materials Data on Ta13Al23 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Co4Cu by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Co4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Al34O56 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd3Al22 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al45Cr7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Co4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.86 Å. In the fourth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the fifth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the third Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.85 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. Both Al–Al bond lengths are 2.72 Å. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.86 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the twelfth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.85 Å. In the thirteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. The Al–Al bond length is 2.74 Å. In the fourteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.73 Å. In the fifteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.77 Å. In the seventeenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. In the eighteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Al9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg41Al67 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17Mo4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12I by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al24Zn3O40 by Materials Project

Zn3Al24O40 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.90 Å) and three longer (1.92 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.95 Å) and three longer (1.97 Å) Zn–O bond length. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.78 Å) and one longer (1.91 Å) Al–O bond length. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.76 Å) and one longer (1.81 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the nineteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the second O site, O is bonded to one Zn and three Al atoms to form distorted edge-sharing OAl3Zn tetrahedra. In the third O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Zn and two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two OAl3Zn tetrahedra, edges with two OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Zn and three Al atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al32O51 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Au by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pt by Materials Project

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

36 MATERIALS SCIENCE↗