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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.

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Materials Data on Tb3Ga8Ir3 by Materials Project

Tb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ir and twelve Ga atoms to form distorted face-sharing TbGa12Ir4 cuboctahedra. All Tb–Ir bond lengths are 3.52 Å. All Tb–Ga bond lengths are 3.22 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Tb–Ir bond lengths. There are four shorter (3.06 Å) and four longer (3.17 Å) Tb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb and six Ga atoms. There are two shorter (2.57 Å) and four longer (2.61 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tb, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.56 Å.

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Materials Data on Tb4MgRu by Materials Project

MgTb4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of corner and face-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are three shorter (3.34 Å) and six longer (3.58 Å) Mg–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Tb–Ru bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 2.79 Å. In the third Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 3.53 Å. Ru is bonded in a 6-coordinate geometry to nine Tb atoms.

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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.

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Materials Data on Tb3Pr by Materials Project

Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent PrTb6Pr6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent PrTb6Pr6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.65 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with eighteen equivalent TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.65 Å. All Tb–Pr bond lengths are 3.65 Å. Pr is bonded to six equivalent Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve equivalent TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

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Materials Data on Tb5Mg24 by Materials Project

Mg24Tb5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Tb atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.42 Å. There are one shorter (3.25 Å) and one longer (3.69 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Tb atoms. There are one shorter (2.86 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Tb bond distances ranging from 3.46–3.60 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Tb atoms. All Tb–Tb bond lengths are 3.64 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to fifteen Mg and one Tb atom.

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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.

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Materials Data on Tb5Si4 by Materials Project

Tb5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb+3.20+ sites. In the first Tb+3.20+ site, Tb+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TbSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Tb–Si bond distances ranging from 2.87–3.04 Å. In the second Tb+3.20+ site, Tb+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.69 Å. In the third Tb+3.20+ site, Tb+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tb–Si bond distances ranging from 2.92–3.31 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom.

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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.

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Materials Data on Tb3Ce by Materials Project

Tb3Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent CeTb6Ce6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent CeTb6Ce6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Ce atoms to form TbTb9Ce3 cuboctahedra that share corners with eighteen equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. All Tb–Ce bond lengths are 3.55 Å. Ce is bonded to six equivalent Tb and six equivalent Ce atoms to form CeTb6Ce6 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve equivalent TbTb9Ce3 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Ce–Ce bond lengths are 3.56 Å.

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Materials Data on Tb3Ga8Rh3 by Materials Project

Tb3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Rh and twelve Ga atoms to form distorted face-sharing TbGa12Rh4 cuboctahedra. All Tb–Rh bond lengths are 3.51 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Tb–Rh bond lengths. There are four shorter (3.07 Å) and four longer (3.17 Å) Tb–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Tb and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tb, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.57 Å.

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Materials Data on TbSn3 by Materials Project

Sn3Tb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form TbSn12 cuboctahedra that share corners with four equivalent TbSn12 cuboctahedra, corners with two equivalent SnTb4Sn square pyramids, and faces with four equivalent TbSn12 cuboctahedra. There are a spread of Tb–Sn bond distances ranging from 3.15–3.46 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.16–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Tb and one Sn atom to form distorted SnTb4Sn square pyramids that share corners with two equivalent TbSn12 cuboctahedra, corners with four equivalent SnTb4Sn square pyramids, and edges with four equivalent SnTb4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb and seven Sn atoms. There are four shorter (3.15 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tb and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tb and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.

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Materials Data on Tb2In3Cu by Materials Project

Tb2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 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 three equivalent Cu and nine In atoms. All Tb–Cu bond lengths are 3.06 Å. There are a spread of Tb–In bond distances ranging from 3.14–3.67 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Tb–Cu bond lengths are 3.43 Å. There are a spread of Tb–In bond distances ranging from 3.15–3.69 Å. Cu is bonded in a 10-coordinate geometry to six Tb and four In atoms. There are three shorter (2.76 Å) and one longer (2.94 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Tb, three equivalent Cu, and one In atom. The In–In bond length is 3.24 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Tb and four In atoms. All In–In bond lengths are 2.87 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Tb, one Cu, and three equivalent In atoms.

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Materials Data on Tb5(Sn3Rh)6 by Materials Project

Tb5Rh6Sn18 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four tin powder molecules and one Tb5Rh6Sn17 framework. In the Tb5Rh6Sn17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Tb–Rh bond lengths are 3.05 Å. There are a spread of Tb–Sn bond distances ranging from 2.91–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Tb–Rh bond lengths are 3.56 Å. All Tb–Sn bond lengths are 3.47 Å. Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.83 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Tb atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Tb and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Tb and two equivalent Rh atoms.

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Materials Data on Tb6Ti4Al43 by Materials Project

Tb6Ti4Al43 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 Ti, and fifteen Al atoms. The Tb–Tb bond length is 3.50 Å. The Tb–Ti bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.49 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 corners with six equivalent TiTb2Al10 cuboctahedra and edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Tb and ten Al atoms to form distorted TiTb2Al10 cuboctahedra that share corners with four TiAl12 cuboctahedra, an edgeedge with one AlTi2Al10 cuboctahedra, and faces with six AlTi2Al10 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.62–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.00 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 2.79–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ti, 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 Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three TiAl12 cuboctahedra, faces with two equivalent TiTb2Al10 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 Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent TiTb2Al10 cuboctahedra.

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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.

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DOE OSTI2020

Materials Data on TbGe2 by Materials Project

TbGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Ge atoms to form a mixture of distorted edge and face-sharing TbGe12 cuboctahedra. There are a spread of Tb–Ge bond distances ranging from 3.14–3.56 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.17 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three Ge atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Tl by Materials Project

Tb2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eight Tb and six equivalent Tl atoms. There are two shorter (3.38 Å) and six longer (3.57 Å) Tb–Tb bond lengths. All Tb–Tl bond lengths are 3.57 Å. In the second Tb site, Tb is bonded to six equivalent Tb and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing TbTb6Tl5 trigonal bipyramids. There are three shorter (3.14 Å) and two longer (3.38 Å) Tb–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Tb atoms.

36 MATERIALS SCIENCE↗