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DOE OSTI2020

Materials Data on Tb11(In3Si2)2 by Materials Project

Tb11Si4In6 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 four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing TbIn4Si3 pentagonal bipyramids. There are two shorter (3.37 Å) and two longer (3.45 Å) Tb–In bond lengths. There are a spread of Tb–Si bond distances ranging from 3.08–3.20 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.11 Å) and two longer (3.36 Å) Tb–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.33 Å) and two longer (3.48 Å) Tb–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.46 Å) Tb–In bond lengths. The Tb–Si bond length is 3.50 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Tb and four In atoms. Both In–In bond lengths are 2.99 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3DyAl8 by Materials Project

DyTb3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Tb bond lengths. There are three shorter (3.26 Å) and nine longer (3.27 Å) Dy–Al bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Tb–Tb bond lengths. All Tb–Al bond lengths are 3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlTb6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Tb and six Al atoms to form AlTb6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlTb6Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded to two equivalent Dy, four Tb, and six Al atoms to form AlTb4Dy2Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the fourth Al site, Al is bonded to one Dy, five Tb, and six Al atoms to form AlTb5DyAl6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Al2Fe)2 by Materials Project

Tb3(FeAl2)2 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 in a 12-coordinate geometry to four Fe and eight Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.18–3.26 Å. There are a spread of Tb–Al bond distances ranging from 3.14–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Fe and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.09–3.24 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.21–3.23 Å. There are a spread of Tb–Al bond distances ranging from 3.15–3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, faces with four equivalent FeTb6Al4Fe2 cuboctahedra, and faces with fourteen AlTb6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Tb and six Al atoms to form FeTb6Al6 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, a faceface with one FeTb6Al4Fe2 cuboctahedra, and faces with seventeen AlTb6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.70–2.76 Å. In the third Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form distorted AlTb6Al4Fe2 cuboctahedra that share corners with five FeTb6Al4Fe2 cuboctahedra, corners with thirteen AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.81 Å. In the second Al site, Al is bonded to six Tb, three Fe, and three Al atoms to form distorted AlTb6Al3Fe3 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al3Fe3 cuboctahedra, faces with nine FeTb6Al4Fe2 cuboctahedra, and faces with nine AlTb6Al4Fe2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al3Fe3 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve AlTb6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded to six Tb, four Fe, and two equivalent Al atoms to form AlTb6Al2Fe4 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with eight AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with seven FeTb6Al4Fe2 cuboctahedra, and faces with eleven AlTb6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CuPt3 by Materials Project

Tb4Pt3Cu crystallizes in the monoclinic Pm 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 five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.05 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Tb–Cu bond lengths. In the second Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and one Cu atom. There are a spread of Tb–Pt bond distances ranging from 2.87–3.03 Å. The Tb–Cu bond length is 2.93 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.96–3.00 Å. Both Tb–Cu bond lengths are 3.06 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.86–3.02 Å. Both Tb–Cu bond lengths are 3.04 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Tb and two equivalent Cu atoms. Both Pt–Cu bond lengths are 2.77 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. Cu is bonded in a 9-coordinate geometry to seven Tb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTh by Materials Project

ThTb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Tb atoms to form ThTb6Th6 cuboctahedra that share corners with twelve ThTb6Th6 cuboctahedra, edges with twelve ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent ThTb6Th6 cuboctahedra, and faces with twelve TbTb6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Tb bond lengths are 3.56 Å. In the second Th site, Th is bonded to ten equivalent Th and six Tb atoms to form ThTb6Th10 cuboctahedra that share corners with ten TbTb6Th6 cuboctahedra, corners with twelve ThTb6Th6 cuboctahedra, edges with eight TbTb6Th6 cuboctahedra, edges with sixteen ThTb6Th6 cuboctahedra, faces with sixteen equivalent ThTb6Th10 cuboctahedra, and faces with eighteen TbTb6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.11 Å. All Th–Tb bond lengths are 3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with twelve TbTb6Th6 cuboctahedra, edges with twelve equivalent ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with twelve equivalent ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Th bond lengths are 3.56 Å. All Tb–Tb bond lengths are 3.55 Å. In the third Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗