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DOE OSTI2020

Materials Data on Tb2Ge3 by Materials Project

Tb2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Ge atoms. There are three shorter (3.03 Å) and six longer (3.19 Å) Tb–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms.

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Materials Data on Tb3BCl3 by Materials Project

Tb3BCl3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Cl atoms to form a mixture of edge and corner-sharing TbB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. Both Tb–B bond lengths are 2.58 Å. There are two shorter (2.82 Å) and two longer (2.92 Å) Tb–Cl bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.

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Materials Data on Tb2Nb3Ge4 by Materials Project

Tb2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.89 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbMg3 by Materials Project

TbMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tb atoms to form distorted MgTb4Mg8 cuboctahedra that share corners with four equivalent TbMg12 cuboctahedra, corners with fourteen MgTb4Mg8 cuboctahedra, edges with six equivalent TbMg12 cuboctahedra, edges with twelve MgTb4Mg8 cuboctahedra, faces with four equivalent TbMg12 cuboctahedra, and faces with sixteen MgTb4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.43 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tb atoms to form distorted MgTb4Mg8 cuboctahedra that share corners with four equivalent TbMg12 cuboctahedra, corners with fourteen MgTb4Mg8 cuboctahedra, edges with six equivalent TbMg12 cuboctahedra, edges with twelve MgTb4Mg8 cuboctahedra, faces with four equivalent TbMg12 cuboctahedra, and faces with sixteen MgTb4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Tb bond lengths. Tb is bonded to twelve Mg atoms to form TbMg12 cuboctahedra that share corners with six equivalent TbMg12 cuboctahedra, corners with twelve MgTb4Mg8 cuboctahedra, edges with eighteen MgTb4Mg8 cuboctahedra, faces with eight equivalent TbMg12 cuboctahedra, and faces with twelve MgTb4Mg8 cuboctahedra.

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Materials Data on TbMg2Cu by Materials Project

Mg2TbCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cu atoms. All Mg–Tb bond lengths are 3.02 Å. All Mg–Cu bond lengths are 3.02 Å. Tb is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cu atoms. All Tb–Cu bond lengths are 3.48 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Tb atoms.

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Materials Data on TbNi4Au by Materials Project

TbNi4Au crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Tb–Ni bond lengths are 2.90 Å. All Tb–Au bond lengths are 3.03 Å. Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Au atoms to form a mixture of corner, edge, and face-sharing NiTb3Ni6Au3 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Au bond lengths are 2.90 Å. Au is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Ni atoms.

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Materials Data on Tb2AlFe3 by Materials Project

Tb2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Al atoms. There are six shorter (3.05 Å) and three longer (3.08 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.07 Å. Fe is bonded to six equivalent Tb, four equivalent Fe, and two equivalent Al atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with four equivalent AlTb6Fe6 cuboctahedra, corners with fourteen equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent FeTb6Al2Fe4 cuboctahedra, faces with six equivalent AlTb6Fe6 cuboctahedra, and faces with twelve equivalent FeTb6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å. Both Fe–Al bond lengths are 2.60 Å. Al is bonded to six equivalent Tb and six equivalent Fe atoms to form AlTb6Fe6 cuboctahedra that share corners with six equivalent AlTb6Fe6 cuboctahedra, corners with twelve equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent AlTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb6Al2Fe4 cuboctahedra.

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Materials Data on TbNiGe by Materials Project

TbNiGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Tb–Ni bond distances ranging from 2.97–3.24 Å. There are a spread of Tb–Ge bond distances ranging from 3.00–3.21 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Tb, one Ni, and three equivalent Ge atoms. The Ni–Ni bond length is 2.72 Å. There are two shorter (2.42 Å) and one longer (2.64 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.77 Å.

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Materials Data on Tb3Ge13Os4 by Materials Project

Tb3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Tb–Os bond lengths are 3.22 Å. There are eight shorter (3.20 Å) and four longer (3.25 Å) Tb–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tb, two equivalent Os, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.03 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

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Materials Data on Tb2B4O9 by Materials Project

Tb2B4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.80 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.81 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.73 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.78 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.52 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tb3+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two equivalent B3+ atoms.

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Materials Data on TbCu4Ag by Materials Project

TbCu4Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Tb–Ag bond lengths are 3.10 Å. All Tb–Cu bond lengths are 2.97 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent Tb, three equivalent Ag, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuTb3Cu6Ag3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.55 Å) Cu–Cu bond lengths.

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Materials Data on TbGaAu by Materials Project

TbAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Tb–Au bond distances ranging from 3.07–3.26 Å. There are a spread of Tb–Ga bond distances ranging from 3.14–3.31 Å. Au is bonded in a 2-coordinate geometry to six equivalent Tb, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.86 Å. There are two shorter (2.61 Å) and one longer (2.94 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.57 Å.

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Materials Data on Ba3Tb by Materials Project

Ba3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with twelve equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with four equivalent BaBa8Tb4 cuboctahedra, corners with eight equivalent TbBa12 cuboctahedra, edges with twenty-four BaBa8Tb4 cuboctahedra, faces with six equivalent TbBa12 cuboctahedra, and faces with twelve BaBa8Tb4 cuboctahedra. All Ba–Tb bond lengths are 4.17 Å. Tb is bonded to twelve Ba atoms to form TbBa12 cuboctahedra that share corners with four equivalent TbBa12 cuboctahedra, corners with eight equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra.

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Materials Data on TbSnGe by Materials Project

TbSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.27 Å) and two longer (3.34 Å) Tb–Sn bond lengths. There are four shorter (3.04 Å) and two longer (3.23 Å) Tb–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.97 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.

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Materials Data on TbGePd2 by Materials Project

TbPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Tb–Pd bond distances ranging from 3.04–3.24 Å. There are a spread of Tb–Ge bond distances ranging from 3.02–3.09 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Tb and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.67 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Pd atoms.

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Materials Data on Tb2CdCu2 by Materials Project

Tb2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Tb–Cu bond lengths. All Tb–Cd bond lengths are 3.36 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Tb, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.53 Å. Both Cu–Cd bond lengths are 3.07 Å. Cd is bonded to eight equivalent Tb and four equivalent Cu atoms to form a mixture of face and corner-sharing CdTb8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbMgCo4 by Materials Project

TbMgCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Co atoms. All Mg–Tb bond lengths are 3.05 Å. All Mg–Co bond lengths are 2.92 Å. Tb is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Co atoms. All Tb–Co bond lengths are 2.92 Å. Co is bonded to three equivalent Mg, three equivalent Tb, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoTb3Mg3Co6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2RuRh by Materials Project

Tb2RuRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Tb–Ru bond lengths are 2.96 Å. All Tb–Rh bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

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