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DOE OSTI2020

Materials Data on Tb4Si3Ge by Materials Project

Tb4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to one Ge and six Si atoms. The Tb–Ge bond length is 3.01 Å. There are four shorter (2.98 Å) and two longer (3.13 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Tb–Ge bond lengths are 3.19 Å. There are four shorter (2.97 Å) and one longer (3.01 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Tb–Ge bond lengths are 2.98 Å. There are one shorter (3.01 Å) and two longer (3.19 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.98 Å) and two longer (3.14 Å) Tb–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Ge–Si bond lengths are 2.58 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms.

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Materials Data on Tb4CeS7 by Materials Project

Tb4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with four TbS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Tb–S bond distances ranging from 2.74–2.95 Å. In the second Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six TbS6 octahedra, edges with four TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tb–S bond distances ranging from 2.75–2.96 Å. In the third Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, and edges with six TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.77 Å. In the fourth Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.86 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three TbS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent TbS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Tb and one Ce atom to form STb4Ce trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb4 tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the second S site, S is bonded to three Tb and two equivalent Ce atoms to form STb3Ce2 trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb3Ce tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the third S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb3Ce tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb3Ce2 trigonal bipyramids. In the fourth S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4 tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb4Ce trigonal bipyramids. In the fifth S site, S is bonded to three Tb and one Ce atom to form STb3Ce tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb3Ce2 trigonal bipyramids. In the sixth S site, S is bonded to four Tb atoms to form distorted STb4 tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb4Ce trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Tb and two equivalent Ce atoms.

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Materials Data on Tb3ZnAu5 by Materials Project

Tb3Au5Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.37 Å. The Tb–Zn bond length is 3.16 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.42 Å. The Tb–Zn bond length is 3.23 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 2.95–3.67 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 3.01–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to six Tb, five Au, and two Zn atoms. There are a spread of Au–Au bond distances ranging from 2.89–3.16 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to six Tb, four Au, and one Zn atom. There are a spread of Au–Au bond distances ranging from 2.92–3.24 Å. The Au–Zn bond length is 2.72 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to six Tb, four Au, and one Zn atom. There are one shorter (2.94 Å) and one longer (3.25 Å) Au–Au bond lengths. The Au–Zn bond length is 2.69 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and six Au atoms. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one Tb and six Au atoms.

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Materials Data on Tb5CoSb2 by Materials Project

Tb5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.71 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 3.04 Å. All Tb–Sb bond lengths are 3.13 Å. In the third Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.72 Å. There are two shorter (3.19 Å) and two longer (3.24 Å) Tb–Sb bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Tb–Co bond lengths. There are a spread of Tb–Sb bond distances ranging from 3.33–3.53 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

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Materials Data on Tb5CoBi2 by Materials Project

Tb5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 2.70 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Tb–Bi bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Tb–Co bond length is 2.71 Å. There are two shorter (3.26 Å) and two longer (3.29 Å) Tb–Bi bond lengths. In the third Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 3.09 Å. There are two shorter (3.18 Å) and two longer (3.21 Å) Tb–Bi bond lengths. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Tb–Co bond lengths. There are a spread of Tb–Bi bond distances ranging from 3.39–3.60 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

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Materials Data on Tb6RhBr10 by Materials Project

Tb6RhBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Tb–Rh bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.10 Å. In the third Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.11 Å. Rh is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fourth Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms.

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Materials Data on Tb6CoBr10 by Materials Project

Tb6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing TbCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Tb–Co bond length is 2.60 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.12 Å. In the second Tb site, Tb is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing TbCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Tb–Co bond length is 2.62 Å. There are a spread of Tb–Br bond distances ranging from 2.90–3.15 Å. In the third Tb site, Tb is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing TbCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Co bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.81–3.11 Å. Co is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms.

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Materials Data on Tb6RuBr10 by Materials Project

Tb6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.08 Å. In the second Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ru bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.09 Å. In the third Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.11 Å. Ru is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms.

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Materials Data on Tb6IrBr10 by Materials Project

Tb6IrBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.10 Å. In the second Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the third Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.92–3.08 Å. Ir is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Tb atoms.

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Materials Data on Tb6IrI10 by Materials Project

Tb6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Ir bond length is 2.76 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.34 Å. In the second Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.06–3.34 Å. In the third Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.70 Å. There are a spread of Tb–I bond distances ranging from 3.12–3.34 Å. Ir is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.

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Materials Data on TbSiPd by Materials Project

TbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 2.96–3.12 Å. There are a spread of Tb–Si bond distances ranging from 3.09–3.24 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 3.13–3.22 Å. There are a spread of Tb–Si bond distances ranging from 2.97–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 2.92–3.12 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.23 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Si atoms. The Pd–Pd bond length is 3.04 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three equivalent Si atoms. There are two shorter (2.52 Å) and one longer (2.58 Å) Pd–Si bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.54–2.84 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Tb, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.62 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Tb, three Pd, and one Si atom.

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Materials Data on Tb6OsI10 by Materials Project

Tb6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.37 Å. In the second Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.71 Å. There are a spread of Tb–I bond distances ranging from 3.05–3.40 Å. In the third Tb site, Tb is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.35 Å. Os is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.

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Materials Data on LaTb3 by Materials Project

Tb3La is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.70 Å. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. In the second Tb site, Tb is bonded to eight Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.70 Å. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. In the third Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. La is bonded to twelve Tb atoms to form LaTb12 cuboctahedra that share corners with six equivalent LaTb12 cuboctahedra, corners with twelve TbLa4Tb8 cuboctahedra, edges with eighteen TbLa4Tb8 cuboctahedra, faces with eight equivalent LaTb12 cuboctahedra, and faces with twelve TbLa4Tb8 cuboctahedra.

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Materials Data on TbAlFe2 by Materials Project

TbFe2Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.11 Å. There are three shorter (3.12 Å) and six longer (3.15 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Al atoms. There are six shorter (3.06 Å) and six longer (3.24 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.39 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with twelve equivalent AlTb5Al4Fe3 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb5Al4Fe3 cuboctahedra. All Fe–Al bond lengths are 2.67 Å. In the fifth Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with six equivalent AlTb5Al4Fe3 cuboctahedra, corners with eleven FeTb6Fe6 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, a faceface with one AlTb5Al4Fe3 cuboctahedra, and faces with thirteen FeTb6Fe6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Al is bonded to five Tb, three Fe, and four equivalent Al atoms to form distorted AlTb5Al4Fe3 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with nine equivalent AlTb5Al4Fe3 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, faces with four FeTb6Al6 cuboctahedra, and faces with ten equivalent AlTb5Al4Fe3 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Al–Al bond lengths.

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DOE OSTI2020

Materials Data on Tb11Sn10 by Materials Project

Sn10Tb11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TbSn7 pentagonal bipyramids. There are a spread of Tb–Sn bond distances ranging from 3.09–3.47 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 2.95–3.61 Å. In the third 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 3.43–3.87 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.09–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tb and four Sn atoms. There are two shorter (3.03 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tb and two Sn atoms. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11Ge10 by Materials Project

Tb11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.37 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.81–3.48 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.28 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.12 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8Ga3Co by Materials Project

Tb8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Ga atoms to form distorted TbGa4Co trigonal pyramids that share corners with two equivalent TbGa6 octahedra, corners with three equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, an edgeedge with one TbGa3Co tetrahedra, edges with four equivalent TbGa4Co trigonal pyramids, and faces with two equivalent TbGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Tb–Co bond length is 2.85 Å. There are a spread of Tb–Ga bond distances ranging from 2.96–3.82 Å. In the second Tb site, Tb is bonded to one Co and three equivalent Ga atoms to form distorted TbGa3Co tetrahedra that share corners with six equivalent TbGa6 octahedra, corners with nine equivalent TbGa4Co trigonal pyramids, and edges with three equivalent TbGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Tb–Co bond length is 2.66 Å. All Tb–Ga bond lengths are 3.11 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Tb–Co bond length is 2.80 Å. There are two shorter (3.19 Å) and two longer (3.73 Å) Tb–Ga bond lengths. In the fourth Tb site, Tb is bonded to six equivalent Ga atoms to form distorted TbGa6 octahedra that share corners with six equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, faces with two equivalent TbGa6 octahedra, and faces with six equivalent TbGa4Co trigonal pyramids. There are three shorter (3.27 Å) and three longer (3.41 Å) Tb–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Tb atoms. Ga is bonded in a 11-coordinate geometry to eleven Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4MgNi by Materials Project

Tb4NiMg 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 face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.28–3.52 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tb, and two equivalent Ni atoms. There are a spread of Tb–Tb bond distances ranging from 3.52–3.63 Å. Both Tb–Ni bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tb, and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.80 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tb, and three equivalent Ni atoms. All Tb–Ni bond lengths are 2.80 Å. Ni is bonded in a 6-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗