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DOE OSTI2020

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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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↗
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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↗
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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.

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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↗
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Materials Data on Tb5Se2Cl3O10 by Materials Project

Tb5Se2O10Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb+3.80+ sites. In the first Tb+3.80+ site, Tb+3.80+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.63 Å. The Tb–Cl bond length is 2.86 Å. In the second Tb+3.80+ site, Tb+3.80+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.40 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Tb–Cl bond lengths. In the third Tb+3.80+ site, Tb+3.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.50 Å) Tb–O bond lengths. Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.80+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb+3.80+ and one Se2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Tb+3.80+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Tb+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Tb+3.80+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb9(SbO)5 by Materials Project

Tb9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Tb–Sb bond distances ranging from 3.11–3.19 Å. The Tb–O bond length is 2.29 Å. In the second Tb site, Tb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.16 Å) and four longer (3.18 Å) Tb–Sb bond lengths. The Tb–O bond length is 2.36 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.32 Å) and one longer (3.40 Å) Tb–Sb bond lengths. There are a spread of Tb–O bond distances ranging from 2.21–2.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Tb atoms. In the second Sb site, Sb is bonded to five Tb atoms to form SbTb5 square pyramids that share corners with four equivalent OTb4 tetrahedra and a cornercorner with one OTb5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to four Tb atoms to form OTb4 tetrahedra that share a cornercorner with one SbTb5 square pyramid, corners with four equivalent OTb4 tetrahedra, a cornercorner with one OTb5 trigonal bipyramid, an edgeedge with one OTb4 tetrahedra, and an edgeedge with one OTb5 trigonal bipyramid. In the second O site, O is bonded to five Tb atoms to form distorted OTb5 trigonal bipyramids that share a cornercorner with one SbTb5 square pyramid, corners with four equivalent OTb4 tetrahedra, and edges with four equivalent OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb5(Ge5Ir2)2 by Materials Project

Tb5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Tb–Ir bond lengths are 3.22 Å. There are eight shorter (3.00 Å) and four longer (3.37 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to four equivalent Ir and eight Ge atoms to form face-sharing TbGe8Ir4 cuboctahedra. All Tb–Ir bond lengths are 3.14 Å. There are a spread of Tb–Ge bond distances ranging from 2.96–3.09 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Tb–Ir bond lengths are 3.35 Å. There are eight shorter (3.30 Å) and two longer (3.37 Å) Tb–Ge bond lengths. Ir is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbNiGe3 by Materials Project

TbNiGe3 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 in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb5(Ge5Rh2)2 by Materials Project

Tb5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Tb–Rh bond lengths are 3.23 Å. There are eight shorter (3.01 Å) and four longer (3.36 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to four equivalent Rh and eight Ge atoms to form face-sharing TbGe8Rh4 cuboctahedra. All Tb–Rh bond lengths are 3.13 Å. There are a spread of Tb–Ge bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Tb–Rh bond lengths are 3.35 Å. There are a spread of Tb–Ge bond distances ranging from 3.26–3.34 Å. Rh is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb6Co2Sn by Materials Project

Tb6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.72 Å) and one longer (3.23 Å) Tb–Co bond lengths. There are one shorter (3.10 Å) and one longer (3.36 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.92 Å) and one longer (3.13 Å) Tb–Co bond lengths. There are one shorter (3.24 Å) and one longer (3.66 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.76 Å) and two longer (2.89 Å) Tb–Co bond lengths. The Tb–Sn bond length is 3.42 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tb atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tb atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb6GaCo2 by Materials Project

Tb6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.29 Å) Tb–Co bond lengths. There are one shorter (2.98 Å) and one longer (3.31 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.73 Å) and two longer (2.85 Å) Tb–Co bond lengths. The Tb–Ga bond length is 3.38 Å. In the third Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Tb–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.58 Å) Tb–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tb atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb12Co5Bi by Materials Project

Tb12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Tb–Co bond distances ranging from 2.88–3.31 Å. The Tb–Bi bond length is 3.62 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.70 Å) and two longer (2.86 Å) Tb–Co bond lengths. The Tb–Bi bond length is 3.48 Å. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Co and one Bi atom. There are a spread of Tb–Co bond distances ranging from 2.68–3.44 Å. The Tb–Bi bond length is 3.46 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.37 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.23 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Tb atoms. Bi is bonded in a cuboctahedral geometry to twelve Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb6InCo2 by Materials Project

Tb6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.79 Å) and one longer (3.23 Å) Tb–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.92 Å) and one longer (3.22 Å) Tb–Co bond lengths. There are one shorter (3.25 Å) and one longer (3.66 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.75 Å) and two longer (2.88 Å) Tb–Co bond lengths. The Tb–In bond length is 3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Tb atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3SOF5 by Materials Project

Tb3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Tb–S bond lengths are 2.89 Å. There are one shorter (2.33 Å) and one longer (2.36 Å) Tb–O bond lengths. There are a spread of Tb–F bond distances ranging from 2.35–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Tb–S bond lengths are 2.89 Å. The Tb–O bond length is 2.25 Å. There are a spread of Tb–F bond distances ranging from 2.30–2.51 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Tb–S bond lengths are 2.90 Å. The Tb–O bond length is 2.26 Å. There are a spread of Tb–F bond distances ranging from 2.30–2.47 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Tb–S bond lengths are 3.02 Å. Both Tb–O bond lengths are 2.31 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.46 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Tb–S bond lengths are 2.87 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.40 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Tb–S bond lengths are 3.01 Å. Both Tb–O bond lengths are 2.32 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Tb3+, two O2-, and ten F1- atoms. There are one shorter (3.28 Å) and one longer (3.31 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.10–3.26 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.11 Å. There are a spread of S–F bond distances ranging from 3.08–3.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ and three S2- atoms to form OTb4S3 tetrahedra that share corners with three equivalent OTb4S3 tetrahedra, corners with seven FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, a faceface with one OTb4S3 tetrahedra, and faces with three FTb4S3 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ and three S2- atoms to form distorted OTb4S3 tetrahedra that share corners with three equivalent OTb4S3 tetrahedra, corners with seven FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, a faceface with one OTb4S3 tetrahedra, and faces with three FTb4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with four FTb4S3 tetrahedra, corners with six OTb4S3 tetrahedra, edges with six FTb4S3 tetrahedra, faces with two OTb4S3 tetrahedra, and faces with two equivalent FTb4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with two equivalent OTb4S3 tetrahedra, corners with eight FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, faces with two equivalent OTb4S3 tetrahedra, and faces with two FTb4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with two equivalent OTb4S3 tetrahedra, corners with eight FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, faces with two equivalent OTb4S3 tetrahedra, and faces with two FTb4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with four OTb4S3 tetrahedra, corners with six FTb4S3 tetrahedra, edges with two equivalent FTb4S3 tetrahedra, edges with four OTb4S3 tetrahedra, and faces with four FTb4S3 tetrahedra.

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DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.74 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.54 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.73 Å. In the fourth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–O bond distances ranging from 2.27–2.48 Å. In the fifth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–O bond distances ranging from 2.13–2.35 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.73 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.74 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.48 Å. In the ninth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.64 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.66 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.16–2.63 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.43 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.59 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.96 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.63 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.91 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.53 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–76°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.32 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TbO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti trigonal pyramids that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with three OTb3Ti tetrahedra, corners with two equivalent OTb3Ti trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with five OTb4 tetrahedra, edges with two OTb3Ti tetrahedra, and an edgeedge with one OTb3Ti trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and an edgeedge with one OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with two OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with four OTb2Ti2 tetrahedra and edges with two OTb3Ti tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb2Ti2 tetrahedra and edges with two OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with two OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with eight OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tb3+ and one Ti4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with three OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe14B by Materials Project

Tb2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.87 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.19 Å. Both Tb–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Tb, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form FeTb4Fe8 cuboctahedra that share corners with twelve FeTb4Fe8 cuboctahedra and faces with four equivalent FeTb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tb, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with eight FeTb4Fe8 cuboctahedra, an edgeedge with one FeTb3Fe9 cuboctahedra, and faces with four FeTb4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. B is bonded in a 6-coordinate geometry to three Tb and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(SiSb)2 by Materials Project

Tb5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to three Si and three Sb atoms to form distorted TbSi3Sb3 pentagonal pyramids that share corners with three equivalent TbSi4Sb2 octahedra, corners with ten equivalent TbSi3Sb3 pentagonal pyramids, edges with seven equivalent TbSi3Sb3 pentagonal pyramids, faces with two equivalent TbSi4Sb2 octahedra, and faces with two equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Tb–Si bond distances ranging from 2.99–3.04 Å. There are two shorter (3.16 Å) and one longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to four Si and two equivalent Sb atoms to form TbSi4Sb2 octahedra that share corners with four equivalent TbSi4Sb2 octahedra, corners with twelve equivalent TbSi3Sb3 pentagonal pyramids, and faces with eight equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.10 Å) and two longer (3.12 Å) Tb–Si bond lengths. Both Tb–Sb bond lengths are 3.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. There are a spread of Si–Tb bond distances ranging from 2.99–3.04 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. In the second Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. The Sb–Tb bond length is 3.14 Å.

36 MATERIALS SCIENCE↗