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DOE OSTI2020

Materials Data on TbGeAu by Materials Project

TbAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (3.04 Å) and three longer (3.33 Å) Tb–Au bond lengths. There are three shorter (3.00 Å) and three longer (3.38 Å) Tb–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Ge atoms. There are three shorter (2.65 Å) and one longer (3.11 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Au atoms.

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Materials Data on TbSbPd by Materials Project

TbPdSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to six equivalent Pd and six equivalent Sb atoms to form a mixture of edge and face-sharing TbSb6Pd6 cuboctahedra. All Tb–Pd bond lengths are 3.26 Å. All Tb–Sb bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.65 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Pd atoms.

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Materials Data on TbGaI by Materials Project

TbGaI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TbGaI sheet oriented in the (0, 0, 1) direction. Tb is bonded to six equivalent Ga and three equivalent I atoms to form a mixture of distorted edge and face-sharing TbGa6I3 octahedra. There are three shorter (2.95 Å) and three longer (3.40 Å) Tb–Ga bond lengths. All Tb–I bond lengths are 3.15 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.53 Å. I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.

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Materials Data on TbGe3 by Materials Project

TbGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.27 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five equivalent Ge atoms.

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Materials Data on Tb2CBr by Materials Project

Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Tb–C bond lengths are 2.49 Å. All Tb–Br bond lengths are 3.12 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

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Materials Data on TbCuSn by Materials Project

TbCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.96 Å) and three longer (3.50 Å) Tb–Cu bond lengths. There are three shorter (3.12 Å) and three longer (3.29 Å) Tb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sn atoms. There are three shorter (2.70 Å) and one longer (3.05 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Cu atoms.

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Materials Data on TbPd2Pb by Materials Project

TbPd2Pb is Heusler 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 eight equivalent Pd and six equivalent Pb atoms. All Tb–Pd bond lengths are 2.99 Å. All Tb–Pb bond lengths are 3.46 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Pd atoms.

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Materials Data on TbAlPt by Materials Project

TbPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Tb–Pt bond distances ranging from 2.87–3.12 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.28 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.67 Å. Al is bonded in a 4-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.

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Materials Data on Tb2Sc3Si4 by Materials Project

Tb2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb+3.50+ is bonded to seven Si4- atoms to form distorted TbSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent TbSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent TbSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent TbSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Tb–Si bond distances ranging from 2.94–3.34 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent TbSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.80–2.97 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent TbSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent TbSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent TbSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–Si bond distances ranging from 2.73–2.85 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tb+3.50+, six Sc3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, four Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

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Materials Data on Tb2InNi2 by Materials Project

Tb2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.83 Å) and two longer (2.93 Å) Tb–Ni bond lengths. All Tb–In bond lengths are 3.33 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–In bond length is 2.84 Å. In is bonded in a distorted q6 geometry to eight equivalent Tb and two equivalent Ni atoms.

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Materials Data on TbEu4S5 by Materials Project

TbEu4S5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to six S atoms to form TbS6 octahedra that share corners with two equivalent EuS6 octahedra, corners with four equivalent TbS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Tb–S bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share corners with six EuS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight EuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Eu–S bond distances ranging from 2.87–2.90 Å. In the second Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with five EuS6 octahedra, and edges with twelve EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–S bond distances ranging from 2.89–2.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S site, S is bonded to four equivalent Tb and two equivalent Eu atoms to form STb4Eu2 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S site, S is bonded to six Eu atoms to form a mixture of edge and corner-sharing SEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.89 Å) and one longer (2.98 Å) S–Eu bond lengths. In the fifth S site, S is bonded to six Eu atoms to form SEu6 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of S–Eu bond distances ranging from 2.89–2.91 Å.

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Materials Data on Tb3Pd4 by Materials Project

Tb3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Tb–Pd bond distances ranging from 2.88–3.31 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Tb atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Tb and three equivalent Pd atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths.

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Materials Data on TbCu4Au by Materials Project

TbAuCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Tb–Au bond lengths are 3.09 Å. All Tb–Cu bond lengths are 2.96 Å. Au is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.95 Å. Cu is bonded to three equivalent Tb, three equivalent Au, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu6Au3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.54 Å) Cu–Cu bond lengths.

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Materials Data on Tb3Co4Sn13 by Materials Project

Tb3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Tb–Co bond lengths are 3.38 Å. There are four shorter (3.32 Å) and eight longer (3.39 Å) Tb–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Co–Sn bond lengths are 2.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Tb, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.27 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

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Materials Data on Tb2MgCu2 by Materials Project

MgTb2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Tb and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing MgTb8Cu4 cuboctahedra. All Mg–Tb bond lengths are 3.40 Å. All Mg–Cu bond lengths are 3.10 Å. Tb is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.90 Å) and four longer (2.96 Å) Tb–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Cu atom. The Cu–Cu bond length is 2.60 Å.

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Materials Data on TbU3(CoGe)8 by Materials Project

U3Tb(CoGe)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to eight Co and eight Ge atoms. All U–Co bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.11 Å) U–Ge bond lengths. In the second U site, U is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All U–Co bond lengths are 3.18 Å. All U–Ge bond lengths are 3.11 Å. Tb is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Tb–Co bond lengths are 3.21 Å. All Tb–Ge bond lengths are 3.11 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent U, two equivalent Tb, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoTb2U2Ge4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Co–Ge bond lengths. In the second Co site, Co is bonded to four U and four Ge atoms to form distorted CoU4Ge4 tetrahedra that share corners with twelve CoTb2U2Ge4 tetrahedra, edges with six CoTb2U2Ge4 tetrahedra, and faces with four equivalent CoU4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ge atom.

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Materials Data on Tb3(GaNi3)2 by Materials Project

Tb3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.78 Å) and four longer (3.05 Å) Tb–Ni bond lengths. All Tb–Ga bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tb, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.58 Å) and two longer (2.90 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. Ga is bonded to six equivalent Tb and six equivalent Ni atoms to form a mixture of face and corner-sharing GaTb6Ni6 cuboctahedra.

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Materials Data on Tb2SnAu2 by Materials Project

Tb2Au2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.07 Å) Tb–Au bond lengths. All Tb–Sn bond lengths are 3.50 Å. Au is bonded in a 9-coordinate geometry to six equivalent Tb, one Au, and two equivalent Sn atoms. The Au–Au bond length is 2.83 Å. Both Au–Sn bond lengths are 3.12 Å. Sn is bonded to eight equivalent Tb and four equivalent Au atoms to form a mixture of face and corner-sharing SnTb8Au4 cuboctahedra.

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