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DOE OSTI2020

Materials Data on Al11(CoSi)6 by Materials Project

Al11(CoSi)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.70 Å. Both Co–Si bond lengths are 2.28 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.85 Å. Both Co–Si bond lengths are 2.29 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to four Al and four Si atoms. There are a spread of Co–Al bond distances ranging from 2.46–2.68 Å. There are a spread of Co–Si bond distances ranging from 2.22–2.38 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.44–2.91 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Co–Si bond lengths. In the fifth Co site, Co is bonded in a 10-coordinate geometry to eight Al and two Si atoms. There are a spread of Co–Al bond distances ranging from 2.42–3.11 Å. There are one shorter (2.25 Å) and one longer (2.30 Å) Co–Si bond lengths. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Al and four Si atoms. There are a spread of Co–Al bond distances ranging from 2.48–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.23–2.44 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three Co, three Al, and five Si atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.91 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to four Co, three Al, and one Si atom. The Al–Al bond length is 2.72 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to three Co, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.75–2.77 Å. The Al–Si bond length is 2.56 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Co, two Al, and one Si atom. The Al–Al bond length is 2.72 Å. The Al–Si bond length is 2.58 Å. In the fifth Al site, Al is bonded in a 8-coordinate geometry to four Co, two Al, and four Si atoms. The Al–Al bond length is 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.67–2.81 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to four Co, one Al, and three Si atoms. The Al–Al bond length is 2.70 Å. There are a spread of Al–Si bond distances ranging from 2.46–2.79 Å. In the seventh Al site, Al is bonded in a 6-coordinate geometry to three Co and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.54–2.61 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three Co, two Al, and one Si atom. The Al–Al bond length is 2.76 Å. The Al–Si bond length is 2.58 Å. In the ninth Al site, Al is bonded in a 7-coordinate geometry to four Co and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.59–2.66 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four Co, four Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.56–2.60 Å. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to four Co, two Al, and four Si atoms. There are a spread of Al–Si bond distances ranging from 2.69–2.83 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Co and six Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two Co, five Al, and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Co and four Al atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Co and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Al31Cu2 by Materials Project

Mn6Cu2Al31 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.94 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.74 Å. In the third Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.44–2.81 Å. In the fourth 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 2.40–2.53 Å. Cu is bonded in a 12-coordinate geometry to one Cu and eleven Al atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.89 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. There are two shorter (2.86 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are two shorter (2.73 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Mn, two equivalent Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are one shorter (2.45 Å) and four longer (2.67 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Cu, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and ten Al atoms. There are four shorter (2.75 Å) and one longer (3.00 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are one shorter (2.73 Å) and two longer (2.93 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and six Al atoms. All Al–Al bond lengths are 2.94 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Cu and six Al atoms. Both Al–Al bond lengths are 2.78 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and five Al atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Mn, one Cu, and nine Al atoms. The Al–Al bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al43W4 by Materials Project

U6W4Al43 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to one U, one W, and fifteen Al atoms. The U–U bond length is 3.16 Å. The U–W bond length is 3.62 Å. There are a spread of U–Al bond distances ranging from 3.04–3.47 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one W, and fifteen Al atoms. The U–U bond length is 3.17 Å. The U–W bond length is 3.61 Å. There are a spread of U–Al bond distances ranging from 3.05–3.48 Å. There are three inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.58–2.72 Å. In the second W site, W is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.58–2.72 Å. In the third W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of W–Al bond distances ranging from 2.67–2.87 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to three U and nine Al atoms to form a mixture of corner and face-sharing AlU3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two W atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one U, two W, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one U, two W, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to four U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the eleventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and three Al atoms. The Al–Al bond length is 2.87 Å. In the twelfth Al site, Al is bonded in a 1-coordinate geometry to two U, one W, and three Al atoms. The Al–Al bond length is 2.87 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to two U, one W, and three Al atoms. The Al–Al bond length is 2.86 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fifteenth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and nine Al atoms. The Al–Al bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six 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 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Al40 by Materials Project

Ba21Al40 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are nine inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four Ba and twelve Al atoms. There are one shorter (3.72 Å) and three longer (3.75 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.73 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are a spread of Ba–Al bond distances ranging from 3.56–3.63 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are two shorter (3.69 Å) and one longer (3.90 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.63 Å. In the fourth Ba site, Ba is bonded in a 1-coordinate geometry to one Ba and ten Al atoms. The Ba–Ba bond length is 3.74 Å. There are a spread of Ba–Al bond distances ranging from 3.55–3.60 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.81 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ba–Al bond distances ranging from 3.86–3.99 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.58 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.62 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.72 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.95 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a body-centered cubic geometry to four Ba and four Al atoms. There are three shorter (2.73 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. The Al–Al bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three Al atoms. In the eleventh Al site, Al is bonded to six Ba and six Al atoms to form edge-sharing AlBa6Al6 cuboctahedra. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the thirteenth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16MgAl14Si9O56 by Materials Project

Ca16MgAl14Si9O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.84 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.74 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.89 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.94 Å. In the eighth Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. In the tenth Ca site, Ca is bonded to four O atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.98 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.11 Å. In the thirteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fifteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.80 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.62 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.38 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.40 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded to three Ca and one Al atom to form a mixture of distorted edge and corner-sharing OCa3Al tetrahedra. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the fifteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 trigonal pyramids. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded to three Ca and one Al atom to form distorted OCa3Al trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra and an edgeedge with one OCa2Al2 trigonal pyramid. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one Al, and one O atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, two Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and two Si atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Al31Ni2 by Materials Project

Al31Mn6Ni2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share faces with two equivalent AlMn2Al8Ni2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.46–2.79 Å. In the second 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 2.41–2.54 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.97 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.51–2.78 Å. Ni is bonded in a 12-coordinate geometry to one Ni and eleven Al atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–Al bond distances ranging from 2.45–2.91 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.03 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.44–2.97 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.04 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn, one Ni, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the eighth Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the ninth Al site, Al is bonded in a 5-coordinate geometry to one Mn, two equivalent Ni, and six Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and six Al atoms. In the twelfth Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. In the thirteenth Al site, Al is bonded to two Mn, two equivalent Ni, and eight Al atoms to form distorted AlMn2Al8Ni2 cuboctahedra that share a faceface with one MnAl12 cuboctahedra and a faceface with one AlMn2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8P8H34N7O36F5 by Materials Project

(NH4)7Al8P8H6O36F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven ammonium molecules and one Al8P8H6O36F5 framework. In the Al8P8H6O36F5 framework, there are eight inequivalent Al sites. In the first Al site, Al is bonded to four O and one F atom to form AlO4F trigonal bipyramids that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. The Al–F bond length is 1.92 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. The Al–F bond length is 1.87 Å. In the third Al site, Al is bonded to four O and two F atoms to form AlO4F2 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO4F trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. There is one shorter (1.87 Å) and one longer (1.90 Å) Al–F bond length. In the fourth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the fifth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.79–1.91 Å. In the sixth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. The Al–F bond length is 1.86 Å. In the seventh Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. The Al–F bond length is 1.84 Å. In the eighth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4F2 octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4F2 octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.64 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a linear geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a linear geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirty-fifth O site, O is bonded in a linear geometry to one Al and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Al and one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Al atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Ru4 by Materials Project

Al13Ru4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.88 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.74 Å. In the third Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.81 Å. In the fourth Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.48–2.76 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.44–2.68 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.59 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.70 Å. In the fifth Al site, Al is bonded in a linear geometry to two equivalent Ru atoms. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Ru and two Al atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.81 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Ru and two Al atoms. There are one shorter (2.78 Å) and one longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.61 Å. In the tenth Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2P2O11F by Materials Project

Al2P2O9FO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight water molecules and one Al2P2O9F framework. In the Al2P2O9F framework, there are eight inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. The Al–F bond length is 1.77 Å. In the third Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the fourth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the fifth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. The Al–F bond length is 1.77 Å. In the sixth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.97 Å. In the seventh Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the eighth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.97 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a linear geometry to one Al and one P atom. In the fifth O site, O is bonded in a linear geometry to one Al and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a single-bond geometry to one Al atom. In the fourth F site, F is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(AlNi)5 by Materials Project

Y2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.30 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.14 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.32 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.07–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.32 Å. In the fifth Y site, Y is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–3.33 Å. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.78–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.43–2.45 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.49 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Al bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.46–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.51 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ni–Al bond lengths. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.63 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Y and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(AlNi)5 by Materials Project

Er2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.08 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.27 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.02–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the fifth Er site, Er is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.75–3.29 Å. In the sixth Er site, Er is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.76–3.31 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.43 Å) and four longer (2.47 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are three shorter (2.39 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are three shorter (2.38 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.47 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.48 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.49 Å. There are three shorter (2.39 Å) and one longer (2.44 Å) Ni–Al bond lengths. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.43 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.46 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.54–2.60 Å. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.60 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Er and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Al19 by Materials Project

Ta24Al19 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.64–3.43 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.93 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.79–3.07 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.65–3.21 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.27 Å. There are a spread of Ta–Al bond distances ranging from 2.84–2.89 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and nine Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.70–3.20 Å. In the sixth Ta site, Ta is bonded in a 1-coordinate geometry to five Ta and seven Al atoms. There are one shorter (2.73 Å) and one longer (3.33 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.65–3.05 Å. In the seventh Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.83–3.04 Å. There are a spread of Ta–Al bond distances ranging from 2.68–3.09 Å. In the eighth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. There are one shorter (2.67 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.70–2.86 Å. In the ninth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. The Ta–Ta bond length is 3.23 Å. There are a spread of Ta–Al bond distances ranging from 2.72–2.93 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to nine Ta and five Al atoms. There are one shorter (3.25 Å) and one longer (3.37 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.73–2.93 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and nine Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.20 Å. In the twelfth Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and eight Al atoms. There are a spread of Ta–Al bond distances ranging from 2.77–3.14 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.50–3.00 Å. In the second Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with eight AlTa12 cuboctahedra, an edgeedge with one AlTa7Al5 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.75 Å. In the third Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with ten AlTa12 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with seven AlTa7Al5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ta and four Al atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to twelve Ta atoms to form AlTa12 cuboctahedra that share corners with sixteen AlTa9Al3 cuboctahedra and faces with six AlTa7Al5 cuboctahedra. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with eight AlTa7Al5 cuboctahedra, edges with two AlTa9Al3 cuboctahedra, and faces with seven AlTa12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to nine Ta and three Al atoms to form AlTa9Al3 cuboctahedra that share corners with seven AlTa7Al5 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with six AlTa12 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.61 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with nine AlTa12 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with six AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.60 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. In the tenth Al site, Al is bonded to nine Ta and three Al atoms to form distorted AlTa9Al3 cuboctahedra that share corners with eight AlTa12 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with seven AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa10Al11Si13O48 by Materials Project

RbNa10Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.47 Å. There are ten inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.57 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.68 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.87 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.52 Å. In the ninth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.73 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.91 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.85 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.85 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.86 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.86 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Al, and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to two Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to two Na and two Al atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Na, and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one Rb, two Na, and two Al atoms. In the thirty-sixth O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa7Al15Si17O64 by Materials Project

KBa7Al15Si17O64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.37 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.41 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.16 Å. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.33 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al19Co6 by Materials Project

Co6Al19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 2.39–2.95 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 2.33–2.68 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 2.33–2.76 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.60 Å. In the fifth 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 2.23–2.58 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Co and two equivalent Al atoms. There are one shorter (2.73 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fourth 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 2.51–2.72 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the seventh Al site, Al is bonded in a linear geometry to two Co and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eighth 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 ninth Al site, Al is bonded in a 3-coordinate geometry to four Co and three Al atoms. Both Al–Al bond lengths are 2.60 Å. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Co and one Al atom. In the eleventh Al site, Al is bonded in a linear geometry to two equivalent Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to three Co and nine Al atoms. The Al–Al bond length is 2.71 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to four Co and two equivalent Al atoms. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al41Cr6 by Materials Project

Er6Cr6Al41 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Cr bond length is 3.45 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.40 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to one Er, three Cr, and thirteen Al atoms. The Er–Er bond length is 3.42 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.38 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.47–2.71 Å. In the second Cr site, Cr is bonded to three equivalent Er and nine Al atoms to form distorted CrEr3Al9 cuboctahedra that share corners with three equivalent CrEr3Al9 cuboctahedra, edges with three equivalent AlEr2Al9Cr cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and faces with four AlEr2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.58–2.79 Å. In the third Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.62 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlEr2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er, two equivalent Cr, and six Al atoms. There are two shorter (2.65 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent Er, one Cr, and nine Al atoms to form distorted AlEr2Al9Cr cuboctahedra that share a cornercorner with one AlEr2Al9Cr cuboctahedra, an edgeedge with one AlEr2Al9Cr cuboctahedra, edges with two equivalent CrEr3Al9 cuboctahedra, faces with three CrEr3Al9 cuboctahedra, and faces with four equivalent AlEr2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.91 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 2.76–2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are one shorter (2.69 Å) and one longer (2.99 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with three equivalent AlEr3Al9 cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and a faceface with one AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Mo by Materials Project

MoAl3 crystallizes in the monoclinic Cm 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 2.58–2.84 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with four equivalent MoAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with two equivalent AlAl8Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–3.00 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with two equivalent AlAl8Mo4 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, a faceface with one AlAl8Mo4 cuboctahedra, and faces with two equivalent MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.99 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 2.58–2.83 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.67 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four Mo and eight Al atoms to form distorted AlAl8Mo4 cuboctahedra that share edges with two equivalent MoAl12 cuboctahedra, faces with two equivalent AlAl8Mo4 cuboctahedra, and faces with three MoAl12 cuboctahedra. There are two shorter (2.70 Å) and one longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.89 Å. In the eighth Al site, Al is bonded in a distorted square co-planar geometry to four Mo and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.74 Å) and one longer (2.82 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to five Mo and five Al atoms.

36 MATERIALS SCIENCE↗