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DOE OSTI2020

Materials Data on TbAgH10C20(N3O4)2 by Materials Project

Tb(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Tb(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.08 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each Tb(CO2)4 ribbon, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbErTe2 by Materials Project

ErTbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Te bond lengths. Tb is bonded to six Te atoms to form TbTe6 octahedra that share corners with six equivalent TbTe6 octahedra, edges with four equivalent TbTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Tb–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Er and four equivalent Tb atoms to form a mixture of edge and corner-sharing TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Er and two equivalent Tb atoms to form TeTb2Er4 octahedra that share corners with six equivalent TeTb2Er4 octahedra and edges with twelve TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on TbCu5 by Materials Project

TbCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.92 Å) and four longer (3.05 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and twelve equivalent Cu atoms to form distorted CuTb4Cu12 tetrahedra that share corners with twelve equivalent CuTb3Cu9 cuboctahedra, faces with twenty-eight equivalent CuTb3Cu9 cuboctahedra, and faces with twelve equivalent CuTb4Cu12 tetrahedra. All Cu–Cu bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to three equivalent Tb and nine Cu atoms to form distorted CuTb3Cu9 cuboctahedra that share corners with eighteen equivalent CuTb3Cu9 cuboctahedra, corners with three equivalent CuTb4Cu12 tetrahedra, edges with six equivalent CuTb3Cu9 cuboctahedra, faces with eighteen equivalent CuTb3Cu9 cuboctahedra, and faces with seven equivalent CuTb4Cu12 tetrahedra. There are three shorter (2.47 Å) and three longer (2.52 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on TbWBrO4 by Materials Project

TbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are one shorter (2.92 Å) and two longer (2.94 Å) Tb–Br bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.48 Å. The Tb–Br bond length is 3.02 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbAgS2 by Materials Project

TbAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the third Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the fourth Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.75–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ag–S bond distances ranging from 2.48–3.29 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, and edges with six TbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Ag–S bond distances ranging from 2.48–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–27°. In the sixth S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 77–78°. In the seventh S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 5–26°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbYNi2 by Materials Project

TbYNi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.86–2.92 Å. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb, three equivalent Y, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4GaSbS9 by Materials Project

Tb4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.03 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.86 Å. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.84 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.81 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Tb3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STb3Ga tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbMoBrO4 by Materials Project

TbMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.31–2.48 Å. The Tb–Br bond length is 3.01 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.38–3.60 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.32 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbBi3 by Materials Project

TbBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Bi atoms to form a mixture of face, edge, and corner-sharing TbBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.62 Å) Tb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Tb and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.62 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Tb and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCe3 by Materials Project

TbCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ce atoms to form TbCe12 cuboctahedra that share corners with four equivalent TbCe12 cuboctahedra, corners with eight equivalent CeTb4Ce8 cuboctahedra, edges with eight equivalent TbCe12 cuboctahedra, edges with sixteen equivalent CeTb4Ce8 cuboctahedra, faces with four equivalent TbCe12 cuboctahedra, and faces with fourteen CeTb4Ce8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.42 Å) Tb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Tb and eight Ce atoms to form CeTb4Ce8 cuboctahedra that share corners with twelve equivalent CeTb4Ce8 cuboctahedra, edges with eight equivalent TbCe12 cuboctahedra, edges with sixteen CeTb4Ce8 cuboctahedra, faces with four equivalent TbCe12 cuboctahedra, and faces with fourteen CeTb4Ce8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.42 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Tb and eight equivalent Ce atoms to form CeTb4Ce8 cuboctahedra that share corners with four equivalent CeTb4Ce8 cuboctahedra, corners with eight equivalent TbCe12 cuboctahedra, edges with twenty-four CeTb4Ce8 cuboctahedra, faces with six equivalent TbCe12 cuboctahedra, and faces with twelve CeTb4Ce8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on LiTbGe by Materials Project

LiTbGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.78 Å) Li–Ge bond lengths. Tb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.99 Å) and four longer (3.02 Å) Tb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbTa3 by Materials Project

TbTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.98 Å) and six longer (3.44 Å) Tb–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Tb and four equivalent Ta atoms to form a mixture of distorted face, edge, and corner-sharing TaTb4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.98 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4Al2O9 by Materials Project

Tb4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with three AlO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.27–2.55 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.24–2.39 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 2.28–2.67 Å. In the fourth 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 2.28–2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the third O2- site, O2- is bonded to two Tb3+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with five OTb2Al2 tetrahedra and edges with two OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to three Tb3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OTb3Al tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbIn5Co by Materials Project

TbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. All Tb–In bond lengths are 3.12 Å. Co is bonded to twelve In atoms to form CoIn12 cuboctahedra that share corners with four equivalent CoIn12 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. There are eight shorter (2.98 Å) and four longer (3.13 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Co and eight In atoms to form InIn8Co4 cuboctahedra that share corners with four equivalent InIn8Co4 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. All In–In bond lengths are 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms. All In–In bond lengths are 3.13 Å. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPS by Materials Project

TbPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.78–2.91 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.92 Å) and two longer (3.11 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.75–2.86 Å. P1- is bonded in a distorted hexagonal planar geometry to four Tb3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the third Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the fourth Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the ninth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Hf3Si4 by Materials Project

Tb2Hf3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.24 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.79–2.92 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.69–2.80 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four Hf, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, five Hf, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbIn5Co by Materials Project

TbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve In atoms to form TbIn12 cuboctahedra that share corners with four equivalent TbIn12 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra. All Tb–In bond lengths are 3.25 Å. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.72 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and six longer (3.25 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tb and eight equivalent In atoms to form distorted InTb4In8 cuboctahedra that share corners with four equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra.

36 MATERIALS SCIENCE↗