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DOE OSTI2020

Materials Data on TbMg2Cu9 by Materials Project

TbCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.94 Å. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Tb–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuTb2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuTb2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. There are six shorter (2.51 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Tb, and seven Cu atoms to form CuTb2Mg3Cu7 cuboctahedra that share corners with seventeen CuTb2Mg3Cu7 cuboctahedra, edges with eight equivalent CuTb2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.52 Å) Cu–Cu bond lengths.

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Materials Data on Rb2Tb3AlF16 by Materials Project

Rb2AlTb3F16 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.19 Å. Tb+3.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.37 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Tb+3.67+ atoms.

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Materials Data on TbMn12 by Materials Project

TbMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Tb–Mn bond distances ranging from 3.00–3.17 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.54–2.70 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to one Tb and thirteen Mn atoms. There are one shorter (2.31 Å) and four longer (2.84 Å) Mn–Mn bond lengths.

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Materials Data on Tb2Co2I by Materials Project

Tb2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.87 Å) and three longer (2.90 Å) Tb–Co bond lengths. All Tb–I bond lengths are 3.38 Å. Co is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Co atoms. All Co–Co bond lengths are 2.28 Å. I is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

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Materials Data on TbB4 by Materials Project

TbB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Tb–B bond distances ranging from 2.73–3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Tb and five B atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Tb and three B atoms. There is two shorter (1.72 Å) and one longer (1.76 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Tb and five B atoms. Both B–B bond lengths are 1.81 Å.

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Materials Data on TbGa2Co3 by Materials Project

TbCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent Ga atoms. All Tb–Co bond lengths are 3.22 Å. All Tb–Ga bond lengths are 3.01 Å. Co is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoTb4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.61 Å. All Co–Ga bond lengths are 2.42 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Co atoms.

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Materials Data on Tb2InGe2 by Materials Project

Tb2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Tb–In bond lengths are 3.46 Å. There are two shorter (2.98 Å) and four longer (3.10 Å) Tb–Ge bond lengths. In is bonded to eight equivalent Tb and four equivalent Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. All In–Ge bond lengths are 2.96 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

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Materials Data on Tb2Mg3Ni2 by Materials Project

Mg3Tb2Ni2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four equivalent Mg and one Ni atom. All Mg–Mg bond lengths are 3.17 Å. The Mg–Ni bond length is 2.81 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and two equivalent Tb atoms. Both Mg–Tb bond lengths are 3.72 Å. Tb is bonded in a 6-coordinate geometry to one Mg and six equivalent Ni atoms. There are four shorter (2.79 Å) and two longer (2.95 Å) Tb–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to one Mg, six equivalent Tb, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.52 Å.

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Materials Data on Tb3AlC by Materials Project

Tb3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Tb–Al bond lengths are 3.48 Å. Both Tb–C bond lengths are 2.46 Å. Al is bonded to twelve equivalent Tb atoms to form AlTb12 cuboctahedra that share corners with twelve equivalent AlTb12 cuboctahedra, faces with six equivalent AlTb12 cuboctahedra, and faces with eight equivalent CTb6 octahedra. C is bonded to six equivalent Tb atoms to form CTb6 octahedra that share corners with six equivalent CTb6 octahedra and faces with eight equivalent AlTb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on TbMn5Ge3 by Materials Project

TbMn5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.17–3.22 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are a spread of Mn–Ge bond distances ranging from 2.64–2.68 Å. In the second Mn site, Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.73 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are a spread of Mn–Ge bond distances ranging from 2.64–2.73 Å. In the fourth Mn site, Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.73 Å) Mn–Ge bond lengths. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.83–2.89 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms.

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Materials Data on Tb4Ga6FeGe6 by Materials Project

Tb4FeGa6Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent Ga and six equivalent Ge atoms to form TbGa6Ge6 cuboctahedra that share corners with twelve equivalent TbGa6Ge6 cuboctahedra, corners with twelve equivalent GaTb4Ge4 cuboctahedra, edges with six equivalent GaTb4Ge4 cuboctahedra, faces with six equivalent TbGa6Ge6 cuboctahedra, and faces with two equivalent FeGe6 octahedra. All Tb–Ga bond lengths are 3.04 Å. All Tb–Ge bond lengths are 3.06 Å. Fe is bonded to six equivalent Ge atoms to form FeGe6 octahedra that share corners with twenty-four equivalent GaTb4Ge4 cuboctahedra and faces with eight equivalent TbGa6Ge6 cuboctahedra. All Fe–Ge bond lengths are 2.48 Å. Ga is bonded to four equivalent Tb and four equivalent Ge atoms to form distorted GaTb4Ge4 cuboctahedra that share corners with eight equivalent TbGa6Ge6 cuboctahedra, corners with twelve equivalent GaTb4Ge4 cuboctahedra, corners with four equivalent FeGe6 octahedra, edges with two equivalent GaTb4Ge4 cuboctahedra, edges with four equivalent TbGa6Ge6 cuboctahedra, and faces with four equivalent GaTb4Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Ga–Ge bond lengths are 2.82 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.

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Materials Data on TbSiPt by Materials Project

TbPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Si atoms. There are a spread of Tb–Pt bond distances ranging from 2.99–3.21 Å. There are a spread of Tb–Si bond distances ranging from 2.99–3.19 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.74 Å. Si is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.

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Materials Data on TbMg3 by Materials Project

TbMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tb atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Tb bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Tb atoms. All Mg–Tb bond lengths are 3.66 Å. Tb is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

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Materials Data on TbSi2Rh3 by Materials Project

TbRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Tb–Rh bond lengths are 3.32 Å. All Tb–Si bond lengths are 3.19 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Rh atoms.

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Materials Data on Tb5Ti5O17 by Materials Project

Tb5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five 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 2.26–2.84 Å. In the second 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 2.32–2.95 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 2.30–2.53 Å. In the fourth 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 2.23–2.80 Å. In the fifth 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 2.35–2.97 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the seventh O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms.

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Materials Data on TbSnRh2 by Materials Project

TbRh2Sn 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 eight equivalent Rh and six equivalent Sn atoms. All Tb–Rh bond lengths are 2.89 Å. All Tb–Sn bond lengths are 3.34 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.89 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tb and eight equivalent Rh atoms.

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Materials Data on Tb2IrPd by Materials Project

Tb2IrPd 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 Ir and four equivalent Pd atoms. All Tb–Ir bond lengths are 3.01 Å. All Tb–Pd bond lengths are 3.01 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

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Materials Data on Tb2IrRh by Materials Project

Tb2IrRh 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 Ir and four equivalent Rh atoms. All Tb–Ir bond lengths are 2.98 Å. All Tb–Rh bond lengths are 2.98 Å. Ir 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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