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DOE OSTI2020

Materials Data on Dy6Nb4Al43 by Materials Project

Dy6Nb4Al43 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 Nb, and fifteen Al atoms. The Dy–Dy bond length is 3.47 Å. The Dy–Nb bond length is 3.51 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbDy2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Dy and ten Al atoms to form distorted NbDy2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third 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 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbDy2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlDy3Al9 cuboctahedra, and faces with three equivalent NbDy2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Al43V4 by Materials Project

Lu6V4Al43 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 V, and fifteen Al atoms. The Lu–Lu bond length is 3.43 Å. The Lu–V bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.44 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 corners with six equivalent VLu2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.84 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Lu and ten Al atoms to form distorted VLu2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.58–2.68 Å. There are seven inequivalent Al sites. In the first 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 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.80 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 AlLu3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VLu2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlLu3Al9 cuboctahedra, and faces with three equivalent VLu2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Lu, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one V, and nine Al atoms. Both Al–Al bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43V4 by Materials Project

Tm6V4Al43 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 V, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–V bond length is 3.46 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.45 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 corners with six equivalent VTm2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tm and ten Al atoms to form distorted VTm2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first 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 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.80 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 AlTm3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTm2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent VTm2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ta4Al43 by Materials Project

Er6Ta4Al43 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 Ta, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Ta bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third 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 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Nb4Al43 by Materials Project

Nd6Nb4Al43 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 Nb, and fifteen Al atoms. The Nd–Nd bond length is 3.50 Å. The Nd–Nb bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbNd2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Nd and ten Al atoms to form distorted NbNd2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.05 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Nb, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbNd2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlNd3Al9 cuboctahedra, and faces with three equivalent NbNd2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al43V4 by Materials Project

Yb6V4Al43 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 V, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–V bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.54–2.69 Å. In the second V site, V is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.81 Å) V–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 V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.92 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one V, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the fourth 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 2.75–3.12 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11Al4 by Materials Project

Ta11Al4 is beta Uranium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.61–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.57–3.37 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.94 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.99–3.09 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to eleven Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.77–3.06 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ta–Al bond lengths. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.73–3.24 Å. Both Ta–Al bond lengths are 2.85 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.64 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.85 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.68 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.84 Å. In the eighth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are one shorter (2.69 Å) and two longer (2.86 Å) Ta–Ta bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded to ten Ta and two Al atoms to form distorted TaTa10Al2 cuboctahedra that share a cornercorner with one TaTa10Al2 cuboctahedra, corners with ten AlTa10Al2 cuboctahedra, edges with three equivalent TaTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.67 Å) and one longer (2.76 Å) Ta–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with seven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eleven Ta and one Al atom to form AlTa11Al cuboctahedra that share corners with two equivalent TaTa10Al2 cuboctahedra, corners with nine AlTa11Al cuboctahedra, edges with three equivalent AlTa11Al cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with five AlTa10Al2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the third Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, faces with three AlTa10Al2 cuboctahedra, and faces with four equivalent TaTa10Al2 cuboctahedra. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded to ten Ta and two equivalent Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa10Al2 cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with two equivalent AlTa11Al cuboctahedra. In the fifth Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four AlTa10Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al43V4 by Materials Project

U6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one V, and fifteen Al atoms. The U–U bond length is 3.18 Å. The U–V bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.04–3.50 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 (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first 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 2.72–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one V, and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.80 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 AlU3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one U, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Mn4Al43 by Materials Project

Er6Mn4Al43 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 Mn, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mn bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.44 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 (2.65 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 Er and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Mn, 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 two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the third 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 2.79–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.73 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al43Mo4 by Materials Project

Tb6Mo4Al43 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 Mo, and fifteen Al atoms. The Tb–Tb bond length is 3.43 Å. The Tb–Mo bond length is 3.51 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second 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. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 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 2.76–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, 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 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 Tb, 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 Tb and nine Al atoms to form a mixture of corner and face-sharing AlTb3Al9 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 Tb, one Mo, and seven Al atoms. The Al–Al bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Ta4Al43 by Materials Project

Tb6Ta4Al43 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 Ta, and fifteen Al atoms. The Tb–Tb bond length is 3.48 Å. The Tb–Ta bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.04 Å. In the third 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 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ti4Al43 by Materials Project

Lu6Ti4Al43 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 Ti, and fifteen Al atoms. The Lu–Lu bond length is 3.47 Å. The Lu–Ti bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third 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 2.76–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlLu3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Ti4Al43 by Materials Project

Al43Ti4Ho6 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 Ti, and fifteen Al atoms. The Ho–Ho bond length is 3.49 Å. The Ho–Ti bond length is 3.50 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.47 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine 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 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Nb4Al43 by Materials Project

Yb6Nb4Al43 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 Nb, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Nb bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form corner-sharing NbAl12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Yb and ten Al atoms to form distorted NbYb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra and faces with four equivalent AlYb3Al9 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.62–2.77 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the third 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 2.80–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Nb, and seven Al atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nb and ten Al atoms. Both Al–Al bond lengths are 2.87 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with three equivalent AlYb3Al9 cuboctahedra, faces with two equivalent AlYb3Al9 cuboctahedra, and faces with three equivalent NbYb2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Ta4Al43 by Materials Project

Tm6Ta4Al43 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 Ta, and fifteen Al atoms. The Tm–Tm bond length is 3.47 Å. The Tm–Ta bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.46 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.05 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 2.78–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.07 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Ta4Al43 by Materials Project

U6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Ta, and fifteen Al atoms. The U–U bond length is 3.23 Å. The U–Ta bond length is 3.56 Å. There are a spread of U–Al bond distances ranging from 3.07–3.51 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.66–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third 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 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one Ta, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Nb4Al43 by Materials Project

Tb6Nb4Al43 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 Nb, and fifteen Al atoms. The Tb–Tb bond length is 3.47 Å. The Tb–Nb bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTb2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tb and ten Al atoms to form distorted NbTb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third 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 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTb2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent NbTb2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗