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DOE OSTI2020

Materials Data on Ce2Mn7Al10 by Materials Project

Al10Ce2Mn7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Mn and nine Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.18–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.02–3.19 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five Mn and eleven Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.17–3.49 Å. There are a spread of Ce–Al bond distances ranging from 3.10–3.41 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, three Mn, and seven Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.61 Å. There are a spread of Mn–Al bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.50 Å. There are a spread of Mn–Al bond distances ranging from 2.54–2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, four Mn, and five Al atoms. Both Mn–Mn bond lengths are 2.64 Å. There are two shorter (2.60 Å) and three longer (2.61 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to three Ce, three Mn, and six Al atoms to form distorted MnCe3Mn3Al6 cuboctahedra that share corners with two equivalent MnCe3Mn3Al6 cuboctahedra, corners with five equivalent AlCe3Mn4Al5 cuboctahedra, an edgeedge with one AlCe3Mn4Al5 cuboctahedra, edges with four MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.70 Å. In the fifth Mn site, Mn is bonded to three Ce, two equivalent Mn, and seven Al atoms to form distorted MnCe3Mn2Al7 cuboctahedra that share corners with two equivalent MnCe3Mn2Al7 cuboctahedra, corners with six equivalent AlCe3Mn4Al5 cuboctahedra, edges with four equivalent MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four equivalent MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.62–2.67 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to one Ce, six Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.01 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ce, four Mn, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two Ce, five Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.72 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two Ce, five Mn, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ce, four Mn, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.69 Å. In the sixth Al site, Al is bonded to three Ce, four Mn, and five Al atoms to form distorted AlCe3Mn4Al5 cuboctahedra that share corners with two equivalent AlCe3Mn4Al5 cuboctahedra, corners with eight MnCe3Mn3Al6 cuboctahedra, an edgeedge with one MnCe3Mn3Al6 cuboctahedra, edges with two equivalent AlCe3Mn4Al5 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with three MnCe3Mn3Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al17 by Materials Project

Tb2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.28–3.63 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Tb–Al bond distances ranging from 3.12–3.53 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.11 Å. In the second Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.78 Å. In the third Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Tb and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are two shorter (2.75 Å) and two longer (2.83 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9Co2Ni by Materials Project

Co2NiAl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.37–2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.61 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 2.50–2.63 Å. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Co and three Al atoms. There are one shorter (2.50 Å) and two longer (2.64 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to one Co, two equivalent Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the fourth Al site, Al is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Co, one Ni, and seven Al atoms. All Al–Al bond lengths are 2.67 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Co, one Ni, and one Al atom. The Al–Al bond length is 2.88 Å. In the seventh Al site, Al is bonded in a linear geometry to two equivalent Co atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Ni, and one Al atom. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ti4Al43 by Materials Project

Dy6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ti, and fifteen Al atoms. The Dy–Dy bond length is 3.51 Å. The Dy–Ti bond length is 3.52 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.92 Å. In the second Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ti, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd6Ta4Al43 by Materials Project

Gd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to one Gd, one Ta, and fifteen Al atoms. The Gd–Gd bond length is 3.34 Å. The Gd–Ta bond length is 3.44 Å. There are a spread of Gd–Al bond distances ranging from 3.01–3.42 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.58–2.70 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.83 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Gd and nine Al atoms to form a mixture of corner and face-sharing AlGd3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.87 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Gd, two Ta, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Al43Cr4 by Materials Project

Dy6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43Cr4 by Materials Project

Ho6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Cr, and fifteen Al atoms. The Ho–Ho bond length is 3.39 Å. The Ho–Cr bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.66 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43Cr4 by Materials Project

Tm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Cr, and fifteen Al atoms. The Tm–Tm bond length is 3.39 Å. The Tm–Cr bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine 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 to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al43Cr4 by Materials Project

Sm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Cr, and fifteen Al atoms. The Sm–Sm bond length is 3.44 Å. The Sm–Cr bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.06–3.49 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.67 Å. In the second Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.66 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.13 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.02 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of face and corner-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Cr, and seven Al atoms. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al43Cr4 by Materials Project

U6Cr4Al43 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to one U, one Cr, and fifteen Al atoms. The U–U bond length is 3.02 Å. The U–Cr bond length is 3.65 Å. There are a spread of U–Al bond distances ranging from 3.00–3.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.52–2.64 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlU2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.98 Å. In the second 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 2.71–3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. Both Al–Al bond lengths are 2.78 Å. In the fifth Al site, Al is bonded to two equivalent U, one Cr, and nine Al atoms to form distorted AlU2Al9Cr cuboctahedra that share a cornercorner with one AlU2Al9Cr cuboctahedra, edges with three AlU2Al9Cr cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with six AlU2Al9Cr cuboctahedra. Both Al–Al bond lengths are 2.92 Å. In the sixth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with three equivalent AlU3Al9 cuboctahedra, edges with three equivalent AlU2Al9Cr cuboctahedra, and faces with five AlU2Al9Cr cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Cr, and seven Al atoms. The Al–Al bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Cr4 by Materials Project

Er6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.38 Å. The Er–Cr bond length is 3.46 Å. There are a spread of Er–Al bond distances ranging from 3.02–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first 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 2.69–2.92 Å. In the second 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 2.71–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Cr, and seven Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.85 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.04 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 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 2.32–2.59 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.27 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.29 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-ninth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the thirtieth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the thirty-first O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the thirty-second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fortieth O sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Al43Cr4 by Materials Project

Y6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Cr, and fifteen Al atoms. The Y–Y bond length is 3.39 Å. The Y–Cr bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Cr, and seven Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Ta4Al43 by Materials Project

Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al43Cr4 by Materials Project

Tb6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Cr, and fifteen Al atoms. The Tb–Tb bond length is 3.41 Å. The Tb–Cr bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.09 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.03 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form a mixture of face and corner-sharing AlTb3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Cr, and seven Al atoms. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Al20Fe by Materials Project

U2FeAl20 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of U–Al bond distances ranging from 2.89–3.38 Å. Fe is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe and eight Al atoms. There are four shorter (2.62 Å) and four longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 6-coordinate geometry to two equivalent U and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent U and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.19 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.12 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and seven Al atoms. In the seventh Al site, Al is bonded in a linear geometry to two equivalent U and eight Al atoms. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two equivalent U and six Al atoms. Both Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl8O16 by Materials Project

CeAl8O16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce is bonded to twelve O atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.49–2.57 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–1.84 Å. In the second Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fourth Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) Al–O bond length. In the fifth Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the seventh Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the eighth Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Al atoms. In the second O site, O is bonded to four equivalent Ce and two Al atoms to form a mixture of edge and corner-sharing OCe4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded in a linear geometry to two Al atoms. In the fourth O site, O is bonded in a linear geometry to two Al atoms. In the fifth O site, O is bonded in a linear geometry to two Al atoms. In the sixth O site, O is bonded in a linear geometry to two Al atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent Al atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the thirteenth O site, O is bonded in a linear geometry to two Al atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms. In the fifteenth O site, O is bonded in a linear geometry to two Al atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗