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DOE OSTI2020

Materials Data on Nd6Al43V4 by Materials Project

Nd6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one V, and fifteen Al atoms. The Nd–Nd bond length is 3.47 Å. The Nd–V bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.09–3.53 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.86 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to two equivalent Nd, one V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one V, and seven Al atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one V, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Mn4Al43 by Materials Project

Tm6Mn4Al43 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 Mn, and fifteen Al atoms. The Tm–Tm bond length is 3.38 Å. The Tm–Mn bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.94 Å. In the third 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 2.74–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Mn, and seven Al atoms. There are one shorter (2.73 Å) and two longer (2.80 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.75 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4(Al8Pt3)3 by Materials Project

Er4Pt9Al24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.54 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.21 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.53 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.21 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.64 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.76 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the seventh Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the eighth Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the tenth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the eleventh Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al39Cr8 by Materials Project

Tb6Cr8Al39 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, three Cr, and thirteen Al atoms. The Tb–Tb bond length is 3.45 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Tb–Cr bond lengths. There are a spread of Tb–Al bond distances ranging from 3.01–3.42 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlTb2Al9Cr cuboctahedra. There are six shorter (2.61 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.45–2.74 Å. In the third Cr site, Cr is bonded to three equivalent Tb and nine Al atoms to form CrTb3Al9 cuboctahedra that share corners with three equivalent CrTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9Cr cuboctahedra, faces with two equivalent CrTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.62–2.79 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent Cr, and six Al atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three Cr, and seven Al atoms. There are one shorter (2.88 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one Cr, and nine Al atoms to form distorted AlTb2Al9Cr cuboctahedra that share a cornercorner with one AlTb2Al9Cr cuboctahedra, an edgeedge with one AlTb2Al9Cr cuboctahedra, edges with two equivalent CrTb3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3(SiO5)2 by Materials Project

Al3(SiO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the ninth O site, O is bonded in a water-like geometry to two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Al and one Si 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 distorted trigonal planar geometry to two Al and one Si atom. In the nineteenth O site, O is bonded in a water-like geometry to two Al atoms. In the twentieth O site, O is bonded in a water-like geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al39V8 by Materials Project

Tb6V8Al39 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, three V, and thirteen Al atoms. The Tb–Tb bond length is 3.55 Å. There are two shorter (3.25 Å) and one longer (3.47 Å) Tb–V bond lengths. There are a spread of Tb–Al bond distances ranging from 3.03–3.46 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlTb2Al9V cuboctahedra. There are six shorter (2.66 Å) and six longer (2.80 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.74 Å. In the third V site, V is bonded to three equivalent Tb and nine Al atoms to form VTb3Al9 cuboctahedra that share corners with three equivalent VTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9V cuboctahedra, faces with two equivalent VTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.67–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three V, and seven Al atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are four shorter (2.87 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one V, and nine Al atoms to form distorted AlTb2Al9V cuboctahedra that share a cornercorner with one AlTb2Al9V cuboctahedra, an edgeedge with one AlTb2Al9V cuboctahedra, edges with two equivalent VTb3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlTb2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Al43Mo4 by Materials Project

Nd6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Mo, and fifteen Al atoms. The Nd–Nd bond length is 3.46 Å. The Nd–Mo bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Nd and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.91 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of corner and face-sharing AlNd3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and seven Al atoms. The Al–Al bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Si2Mo3 by Materials Project

Al4Mo3Si2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.79 Å. There are two shorter (2.77 Å) and one longer (2.81 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three Si atoms. There are a spread of Mo–Al bond distances ranging from 2.67–2.81 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a distorted q6 geometry to eight Al and two equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.81 Å. Both Mo–Si bond lengths are 2.61 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five Mo, two Al, and three equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. There are a spread of Al–Si bond distances ranging from 2.75–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two equivalent Si atoms. There are one shorter (2.73 Å) and two longer (2.81 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.62 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to five Mo, four Al, and one Si atom. The Al–Si bond length is 2.57 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms. There are one shorter (2.68 Å) and two longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Mo and five Al atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4(Al8Pt3)3 by Materials Project

Yb4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.33–3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.07–3.31 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.31–3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.31 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.61 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.62 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlYbPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the ninth Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Al14 by Materials Project

Al14Ca13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ca–Al bond distances ranging from 3.19–3.56 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to seven Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.50 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.22–3.63 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.23–3.47 Å. In the fifth Ca site, Ca is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (3.32 Å) and two longer (3.48 Å) Ca–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Ca and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.88 Å. In the fourth Al site, Al is bonded to eight Ca and four Al atoms to form a mixture of distorted edge and face-sharing AlCa8Al4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.68 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al39Cr8 by Materials Project

Sm6Cr8Al39 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, three Cr, and thirteen Al atoms. The Sm–Sm bond length is 3.45 Å. There are two shorter (3.24 Å) and one longer (3.52 Å) Sm–Cr bond lengths. There are a spread of Sm–Al bond distances ranging from 3.04–3.44 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlSm2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second 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 2.46–2.76 Å. In the third Cr site, Cr is bonded to three equivalent Sm and nine Al atoms to form CrSm3Al9 cuboctahedra that share corners with three equivalent CrSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9Cr cuboctahedra, faces with two equivalent CrSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.64–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Cr, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Cr, and seven Al atoms. There are one shorter (2.90 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one Cr, and nine Al atoms to form distorted AlSm2Al9Cr cuboctahedra that share a cornercorner with one AlSm2Al9Cr cuboctahedra, an edgeedge with one AlSm2Al9Cr cuboctahedra, edges with two equivalent CrSm3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErAl6 by Materials Project

ErYAl6 crystallizes in the trigonal R3m 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 YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 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 YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the third Er site, Er is bonded to twelve Al atoms to form distorted ErAl12 cuboctahedra that share corners with three equivalent YAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.13 Å) Er–Al bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.02–3.13 Å. In the second Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.13 Å) Y–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six 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 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Y, and four Al atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Y, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al39V8 by Materials Project

Sm6V8Al39 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, three V, and thirteen Al atoms. The Sm–Sm bond length is 3.56 Å. There are two shorter (3.26 Å) and one longer (3.49 Å) Sm–V bond lengths. There are a spread of Sm–Al bond distances ranging from 3.05–3.47 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlSm2Al9V cuboctahedra. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.76 Å. In the third V site, V is bonded to three equivalent Sm and nine Al atoms to form VSm3Al9 cuboctahedra that share corners with three equivalent VSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9V cuboctahedra, faces with two equivalent VSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.69–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.11 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three V, and seven Al atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.87 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one V, and nine Al atoms to form distorted AlSm2Al9V cuboctahedra that share a cornercorner with one AlSm2Al9V cuboctahedra, an edgeedge with one AlSm2Al9V cuboctahedra, edges with two equivalent VSm3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlSm2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.95 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43Mo4 by Materials Project

Tm6Mo4Al43 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 Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 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 2.74–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Al43Mo4 by Materials Project

Lu6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Mo, and fifteen Al atoms. The Lu–Lu bond length is 3.40 Å. The Lu–Mo bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form a mixture of face and corner-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al43Mo4 by Materials Project

Yb6Mo4Al43 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 Mo, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–Mo bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.85 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 2.76–3.10 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.00 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43Mo4 by Materials Project

Ho6Mo4Al43 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 Mo, and fifteen Al atoms. The Ho–Ho bond length is 3.42 Å. The Ho–Mo bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.07–3.44 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Al sites. In the first 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 2.75–3.06 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and six Al atoms. Both Al–Al bond lengths are 2.82 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Mo, and five Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al43Mo4 by Materials Project

Sm6Mo4Al43 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 Mo, and fifteen Al atoms. The Sm–Sm bond length is 3.44 Å. The Sm–Mo bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.48 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Sm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Sm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.86 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 2.77–3.11 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗