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DOE OSTI2020

Materials Data on Tb2(Ni2B)5 by Materials Project

Tb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Tb–B bond distances ranging from 2.72–3.04 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tb–Ni bond distances ranging from 2.77–3.34 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) Tb–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.14 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.20 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tb and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tb and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Tb, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tb, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom. The B–B bond length is 1.89 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tb and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe12P7 by Materials Project

Tb2Fe12P7 crystallizes in the monoclinic Pm 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 twelve Fe and six P atoms. There are a spread of Tb–Fe bond distances ranging from 2.98–3.15 Å. All Tb–P bond lengths are 2.87 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are six shorter (2.96 Å) and three longer (3.08 Å) Tb–Fe bond lengths. All Tb–P bond lengths are 2.83 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.29 Å. In the second Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the third Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the fourth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the sixth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the seventh Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the eighth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the ninth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the tenth 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 2.26–2.53 Å. In the eleventh 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 2.26–2.53 Å. In the twelfth 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 2.26–2.52 Å. There are seven 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. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb12Co7 by Materials Project

Tb12Co7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.10 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tb–Co bond distances ranging from 2.75–3.01 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tb–Co bond distances ranging from 2.79–3.07 Å. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Tb–Co bond distances ranging from 2.83–3.41 Å. In the fifth Tb site, Tb is bonded to four Co atoms to form distorted corner-sharing TbCo4 tetrahedra. There are a spread of Tb–Co bond distances ranging from 2.75–3.01 Å. In the sixth Tb site, Tb is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Tb–Co bond distances ranging from 2.75–3.19 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.29 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Tb atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to seven Tb and one Co atom. In the fourth Co site, Co is bonded in a 8-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Fe34C3 by Materials Project

Tb4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.39 Å. Both Tb–C bond lengths are 2.52 Å. In the second Tb site, Tb is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.02–3.33 Å. The Tb–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.74 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with nine FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two CTb2Fe4 octahedra, and faces with nine FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, an edgeedge with one CTb2Fe4 octahedra, and faces with twelve FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.68 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.68 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with nine FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.49 Å. In the twelfth Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with three FeTb3Fe9 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and faces with three CTb2Fe4 octahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with twelve FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. Both Fe–Fe bond lengths are 2.54 Å. In the fourteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with thirteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with seven FeTb2Fe10 cuboctahedra, faces with ten FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with twelve FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with two FeTb2Fe10 cuboctahedra, and faces with seven FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Ge3Pt2)2 by Materials Project

Tb3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.22–3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.05–3.57 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.29–3.36 Å. There are a spread of Tb–Ge bond distances ranging from 3.25–3.44 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.19–3.45 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.70 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.69 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to five Tb and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga15Ru4 by Materials Project

Tb3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Ru and thirteen Ga atoms. All Tb–Ru bond lengths are 3.36 Å. There are a spread of Tb–Ga bond distances ranging from 2.98–3.67 Å. In the second Tb site, Tb is bonded to twelve Ga atoms to form distorted face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.01–3.14 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Tb and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Tb and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tb, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Tb, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Tb, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tb, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Ga21Ni10 by Materials Project

Tb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.14 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.87–3.41 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.89–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.62 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.92 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, four Ni, and five Ga atoms. There are two shorter (2.77 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Tb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Tb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Tb, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGePd by Materials Project

TbPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Tb–Pd bond lengths are 3.13 Å. There are four shorter (3.12 Å) and two longer (3.22 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.22 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.27 Å) Tb–Pd bond lengths. There are two shorter (3.02 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 3.06–3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.09–3.22 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.96 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.57 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4FeSn8 by Materials Project

Tb4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.49 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.18–3.34 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Tb–Fe bond lengths are 3.47 Å. There are a spread of Tb–Sn bond distances ranging from 3.31–3.74 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.50 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Tb, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11In9Pd4 by Materials Project

Tb11Pd4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Tb–Pd bond lengths are 2.89 Å. There are four shorter (3.24 Å) and two longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.98 Å. There are two shorter (3.34 Å) and four longer (3.40 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.94 Å. There are two shorter (3.42 Å) and four longer (3.45 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are a spread of Pd–In bond distances ranging from 3.05–3.16 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.13 Å. In the third In site, In is bonded to eight Tb and four equivalent Pd atoms to form face-sharing InTb8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Rh2 by Materials Project

Tb3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.89–3.49 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.85 Å) Tb–Rh bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.26 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Rh atoms. All Tb–Rh bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.78–3.49 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Fe2Si7 by Materials Project

Tb3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.21 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. Both Tb–Fe bond lengths are 3.09 Å. There are a spread of Tb–Si bond distances ranging from 2.88–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11(In3Ge2)2 by Materials Project

Tb11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.38 Å) and two longer (3.46 Å) Tb–In bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.09–3.24 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.11 Å) and two longer (3.36 Å) Tb–In bond lengths. All Tb–Ge bond lengths are 3.02 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.32 Å) and two longer (3.48 Å) Tb–In bond lengths. There are two shorter (2.84 Å) and two longer (3.36 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.37 Å) and four longer (3.45 Å) Tb–In bond lengths. The Tb–Ge bond length is 3.54 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb and two In atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Tb and four In atoms. Both In–In bond lengths are 3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbIn2Pd by Materials Project

TbPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.23 Å. There are four shorter (3.30 Å) and four longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.00 Å. There are four shorter (3.38 Å) and four longer (3.39 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Pd and seven In atoms. There are two shorter (3.10 Å) and one longer (3.47 Å) Tb–Pd bond lengths. There are a spread of Tb–In bond distances ranging from 3.16–3.45 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Tb–Pd bond distances ranging from 3.07–3.27 Å. There are a spread of Tb–In bond distances ranging from 3.22–3.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Tb and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.93 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Tb, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.18 Å. In the second In site, In is bonded in a 3-coordinate geometry to three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Tb, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tb and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4C2Br3 by Materials Project

Tb4C2Br3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent C and four Br atoms to form distorted TbC2Br4 octahedra that share corners with four TbC4Br2 octahedra and edges with ten TbC2Br4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Tb–C bond lengths are 2.43 Å. There are a spread of Tb–Br bond distances ranging from 2.78–3.19 Å. In the second Tb site, Tb is bonded to four C and two equivalent Br atoms to form a mixture of edge and corner-sharing TbC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–C bond distances ranging from 2.60–2.71 Å. Both Tb–Br bond lengths are 2.96 Å. In the third Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.51 Å) and one longer (2.55 Å) Tb–C bond lengths. There are one shorter (2.93 Å) and two longer (3.00 Å) Tb–Br bond lengths. In the fourth Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.46 Å) and one longer (2.56 Å) Tb–C bond lengths. There are one shorter (2.91 Å) and two longer (3.16 Å) Tb–Br bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Tb atoms to form a mixture of edge and corner-sharing CTb6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six Tb atoms to form edge-sharing CTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to five Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(In3Pt)4 by Materials Project

Tb3(PtIn3)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to six equivalent Pt and twelve In atoms. There are three shorter (3.19 Å) and three longer (3.56 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.40–3.61 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Pt and ten In atoms. There are one shorter (3.01 Å) and two longer (3.05 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.26–3.37 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Pt and twelve In atoms. All Tb–Pt bond lengths are 3.69 Å. There are six shorter (3.45 Å) and six longer (3.52 Å) Tb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.82 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the second In site, In is bonded in a distorted bent 150 degrees geometry to three Tb and two equivalent Pt atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Pt, and one In atom. The In–In bond length is 3.04 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to three equivalent Tb and one In atom. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and two equivalent In atoms. Both In–In bond lengths are 3.49 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to six equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ir2 by Materials Project

Tb3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.90–3.48 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.86 Å) Tb–Ir bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Tb–Ir bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.79–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiSn2 by Materials Project

TbNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.30–3.48 Å. There are a spread of Tb–Sn bond distances ranging from 3.13–3.20 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.09 Å) and one longer (3.53 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.52 Å. In the third Tb site, Tb is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.76 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tb and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tb and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb and one Ni atom.

36 MATERIALS SCIENCE↗