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DOE OSTI2020

Materials Data on TbZnSn by Materials Project

TbZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Tb–Zn bond lengths are 2.98 Å. All Tb–Sn bond lengths are 3.40 Å. In the second Tb site, Tb is bonded to six equivalent Sn atoms to form edge-sharing TbSn6 octahedra. All Tb–Sn bond lengths are 3.18 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.71 Å. Sn is bonded in a 6-coordinate geometry to six Tb and three equivalent Zn atoms.

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Materials Data on Tb3Ge5 by Materials Project

Tb3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.96–3.48 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.65 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.

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Materials Data on TbFe3 by Materials Project

TbFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.23 Å) Tb–Fe bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.95–3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Fe atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with seventeen FeTb6Fe6 cuboctahedra, edges with eight equivalent FeTb5Fe7 cuboctahedra, and faces with fourteen FeTb6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.

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Materials Data on Tb5C2Br9 by Materials Project

Tb5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.76–3.13 Å. In the second Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form distorted TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share edges with four TbCBr5 octahedra and a faceface with one TbC2Br5 pentagonal bipyramid. There are one shorter (2.48 Å) and one longer (2.55 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.14 Å. In the fourth Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbCBr5 octahedra, edges with two TbCBr5 octahedra, an edgeedge with one TbC2Br5 pentagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.48 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.54 Å) and two longer (2.70 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.88–3.57 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Tb3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms.

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Materials Data on TbMg4Cu by Materials Project

TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.

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Materials Data on Tb5SbAu2 by Materials Project

Tb5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted trigonal planar geometry to one Au and two equivalent Sb atoms. The Tb–Au bond length is 2.92 Å. Both Tb–Sb bond lengths are 3.13 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to four equivalent Au atoms. All Tb–Au bond lengths are 2.92 Å. Au is bonded to four Tb and one Au atom to form distorted corner-sharing AuTb4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Sb is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

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Materials Data on Tb5BiAu2 by Materials Project

Tb5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Tb–Au bond length is 2.91 Å. Both Tb–Bi bond lengths are 3.18 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to four equivalent Au atoms. All Tb–Au bond lengths are 2.95 Å. Au is bonded to four Tb and one Au atom to form distorted corner-sharing AuTb4Au trigonal bipyramids. The Au–Au bond length is 2.68 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

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Materials Data on Cs3Tb10C4Cl21 by Materials Project

Cs3Tb10C4Cl21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–4.00 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share corners with two TbCCl5 octahedra, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are one shorter (2.49 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.70–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.53 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.66–2.83 Å. In the third Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.20 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–3.03 Å. In the fourth Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.65–2.82 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four C3- and four Cl1- atoms. There are a spread of Tb–C bond distances ranging from 2.49–2.66 Å. There are a spread of Tb–Cl bond distances ranging from 2.78–3.16 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cs1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Tb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Tb3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Tb3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tb3+ atoms.

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Materials Data on Tb5NiPb3 by Materials Project

Tb5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tb–Ni bond lengths are 2.77 Å. There are a spread of Tb–Pb bond distances ranging from 3.20–3.67 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.28 Å. Ni is bonded to six equivalent Tb atoms to form face-sharing NiTb6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.

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Materials Data on Tb4F15 by Materials Project

Tb4F15 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Tb+3.75+ sites. In the first Tb+3.75+ site, Tb+3.75+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Tb–F bond lengths are 2.21 Å. In the second Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tb+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb+3.75+ atoms.

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Materials Data on Tb5O9 by Materials Project

Tb5O9 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Tb+3.60+ sites. In the first Tb+3.60+ site, Tb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.45 Å. In the second Tb+3.60+ site, Tb+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.52 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb+3.60+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.60+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra.

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Materials Data on Tb2Si3 by Materials Project

Tb2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (2.88 Å) and two longer (3.04 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 3.17–3.26 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Tb and four Si atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.30 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four equivalent Tb and three Si atoms.

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Materials Data on TbZnGe by Materials Project

TbZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Tb–Zn bond lengths are 2.95 Å. All Tb–Ge bond lengths are 3.26 Å. In the second Tb site, Tb is bonded to six equivalent Ge atoms to form distorted edge-sharing TbGe6 octahedra. All Tb–Ge bond lengths are 3.02 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 9-coordinate geometry to six Tb and three equivalent Zn atoms.

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Materials Data on Tb5Ge3C by Materials Project

Tb5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Tb–Ge bond lengths are 3.06 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Tb–Ge bond distances ranging from 3.03–3.62 Å. Both Tb–C bond lengths are 2.50 Å. Ge is bonded in a 9-coordinate geometry to nine Tb atoms. C is bonded to six equivalent Tb atoms to form face-sharing CTb6 octahedra.

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Materials Data on TbFe5P3 by Materials Project

TbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.12 Å. There are a spread of Tb–P bond distances ranging from 2.80–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the third Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.35 Å. In the fourth Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Tb and four P atoms to form distorted FeTbP4 tetrahedra that share corners with nine FeTb3P4 tetrahedra, edges with five FeTbP4 tetrahedra, and faces with two equivalent FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.16–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms.

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Materials Data on TbAl7Fe5 by Materials Project

TbFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.20–3.35 Å. There are a spread of Tb–Al bond distances ranging from 2.89–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Tb, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Tb, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.71 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, five Fe, and five Al atoms.

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Materials Data on TbIn7Cu5 by Materials Project

TbCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Cu and ten In atoms. There are a spread of Tb–Cu bond distances ranging from 3.52–3.67 Å. There are a spread of Tb–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, three Cu, and seven In atoms to form a mixture of distorted edge, face, and corner-sharing CuTb2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.73–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.76–3.01 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Tb, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.15 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Tb, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Tb, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.02–3.12 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, five Cu, and five In atoms.

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Materials Data on Tb2Si3 by Materials Project

Tb2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Tb–Si bond distances ranging from 2.98–3.13 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.11 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.33 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Tb and two equivalent Si atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to six Tb and one Si atom.

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