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DOE OSTI2020

Materials Data on Tb4NiB13 by Materials Project

Tb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tb–B bond distances ranging from 2.58–2.91 Å. Ni2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.95 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tb+3.25+, one Ni2+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.

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Materials Data on TbHoFe4 by Materials Project

HoTbFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Ho–Tb bond lengths are 3.15 Å. All Ho–Fe bond lengths are 3.02 Å. Tb is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Fe atoms. All Tb–Fe bond lengths are 3.02 Å. Fe is bonded to three equivalent Ho, three equivalent Tb, and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Ho3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å.

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Materials Data on Tb2Ni2Sn by Materials Project

Tb2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.95 Å) and two longer (2.98 Å) Tb–Ni bond lengths. There are two shorter (3.25 Å) and two longer (3.31 Å) Tb–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.38 Å. Both Ni–Sn bond lengths are 2.70 Å. Sn is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of face and edge-sharing SnTb8Ni4 cuboctahedra.

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Materials Data on TbAgSn2 by Materials Project

TbAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Ag and eight equivalent Sn atoms to form TbAg4Sn8 cuboctahedra that share corners with twelve equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, faces with six equivalent TbAg4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Tb–Ag bond lengths are 3.29 Å. All Tb–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Tb and eight equivalent Sn atoms to form AgTb4Sn8 cuboctahedra that share corners with twelve equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with six equivalent AgTb4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Tb, four equivalent Ag, and four equivalent Sn atoms to form distorted SnTb4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnTb4Ag4Sn4 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, and faces with ten equivalent SnTb4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.

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Materials Data on TbBiPd by Materials Project

TbPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing TbBi6Pd4 tetrahedra. All Tb–Pd bond lengths are 2.92 Å. All Tb–Bi bond lengths are 3.37 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.92 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.

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Materials Data on Tb2Co3Ni by Materials Project

Tb2Co3Ni 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 Co and three equivalent Ni atoms. There are six shorter (2.95 Å) and three longer (3.08 Å) Tb–Co bond lengths. All Tb–Ni bond lengths are 2.94 Å. Co is bonded to six equivalent Tb, four equivalent Co, and two equivalent Ni atoms to form CoTb6Co4Ni2 cuboctahedra that share corners with four equivalent NiTb6Co6 cuboctahedra, corners with fourteen equivalent CoTb6Co4Ni2 cuboctahedra, edges with six equivalent CoTb6Co4Ni2 cuboctahedra, faces with six equivalent NiTb6Co6 cuboctahedra, and faces with twelve equivalent CoTb6Co4Ni2 cuboctahedra. All Co–Co bond lengths are 2.50 Å. Both Co–Ni bond lengths are 2.58 Å. Ni is bonded to six equivalent Tb and six equivalent Co atoms to form NiTb6Co6 cuboctahedra that share corners with six equivalent NiTb6Co6 cuboctahedra, corners with twelve equivalent CoTb6Co4Ni2 cuboctahedra, edges with six equivalent NiTb6Co6 cuboctahedra, and faces with eighteen equivalent CoTb6Co4Ni2 cuboctahedra.

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Materials Data on K3Tb by Materials Project

K3Tb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tb atoms to form KK8Tb4 cuboctahedra that share corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eight equivalent KK8Tb4 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with ten equivalent KK8Tb4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.42 Å) K–K bond lengths. All K–Tb bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Tb atoms. All K–Tb bond lengths are 4.11 Å. Tb is bonded to twelve K atoms to form TbK12 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, edges with sixteen equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with eight equivalent KK8Tb4 cuboctahedra.

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Materials Data on Tb2Ni2Sn by Materials Project

Tb2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.81 Å) and four longer (2.87 Å) Tb–Ni bond lengths. All Tb–Sn bond lengths are 3.26 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Sn bond lengths are 2.90 Å. Sn is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of corner and face-sharing SnTb8Ni4 cuboctahedra.

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Materials Data on TbPrMn4 by Materials Project

TbPrMn4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Mn atoms. All Tb–Pr bond lengths are 3.20 Å. All Tb–Mn bond lengths are 3.06 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Mn atoms. All Pr–Mn bond lengths are 3.07 Å. Mn is bonded to three equivalent Tb, three equivalent Pr, and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnTb3Pr3Mn6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Mn–Mn bond lengths.

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Materials Data on TbZnSi by Materials Project

TbZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing TbZn6Si6 cuboctahedra. All Tb–Zn bond lengths are 3.13 Å. All Tb–Si bond lengths are 3.13 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Tb and three equivalent Si atoms. All Zn–Si bond lengths are 2.38 Å. Si is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Zn atoms.

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Materials Data on TbCuGe by Materials Project

TbCuGe is hexagonal omega structure-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing TbCu6Ge6 cuboctahedra. There are three shorter (3.05 Å) and three longer (3.08 Å) Tb–Cu bond lengths. There are three shorter (3.08 Å) and three longer (3.27 Å) Tb–Ge bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.50 Å.

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Materials Data on Tb2MnCrO6 by Materials Project

Tb2CrMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom to form distorted corner-sharing OTb2MnCr trigonal pyramids.

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Materials Data on Tb3BBr3 by Materials Project

Tb3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Tb–B bond lengths are 2.62 Å. There are two shorter (2.95 Å) and two longer (3.07 Å) Tb–Br bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.

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Materials Data on TbAlGe by Materials Project

TbAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to five equivalent Al and four equivalent Ge atoms. There are a spread of Tb–Al bond distances ranging from 3.04–3.15 Å. All Tb–Ge bond lengths are 3.19 Å. Al is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ge atoms. All Al–Ge bond lengths are 2.72 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Al atoms.

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Materials Data on TbGa2Ni by Materials Project

TbNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (3.02 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.98–3.27 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.51 Å. Ga is bonded in a 12-coordinate geometry to five equivalent Tb and three equivalent Ni atoms.

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Materials Data on Na5TbO6 by Materials Project

Na5TbO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.44 Å) and four longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. All Na–O bond lengths are 2.45 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the fourth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tb–O bond lengths are 2.26 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

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Materials Data on Tb2CdNi2 by Materials Project

Tb2Ni2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) Tb–Ni bond lengths. All Tb–Cd bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Cd atoms. The Ni–Ni bond length is 2.40 Å. Both Ni–Cd bond lengths are 2.95 Å. Cd is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of corner and face-sharing CdTb8Ni4 cuboctahedra.

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Materials Data on Tb2TlHg by Materials Project

Tb2HgTl 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 Hg and four equivalent Tl atoms. All Tb–Hg bond lengths are 3.27 Å. All Tb–Tl bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

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