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DOE OSTI2020

Materials Data on Tb3Fe2Si3 by Materials Project

Tb3Fe2Si3 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 Fe and five Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 2.87–3.31 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and six Si atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.16 Å. There are a spread of Tb–Si bond distances ranging from 2.95–3.15 Å. Fe is bonded in a 10-coordinate geometry to six Tb and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.60 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Tb and three equivalent Fe atoms.

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Materials Data on Tb3Bi by Materials Project

Tb3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Bi atoms to form distorted TbTb8Bi4 cuboctahedra that share corners with twelve equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with ten equivalent TbTb8Bi4 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Tb–Tb bond lengths. All Tb–Bi bond lengths are 3.56 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Bi atoms. All Tb–Bi bond lengths are 3.35 Å. Bi is bonded to twelve Tb atoms to form BiTb12 cuboctahedra that share corners with four equivalent BiTb12 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, edges with sixteen equivalent TbTb8Bi4 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with eight equivalent TbTb8Bi4 cuboctahedra.

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Materials Data on Tb2Ni7 by Materials Project

Ni7Tb2 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 twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.13 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb5Ni7 cuboctahedra, edges with ten NiTb5Ni7 cuboctahedra, and faces with ten NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.47 Å. In the fourth Ni site, Ni is bonded to five Tb and seven Ni atoms to form distorted NiTb5Ni7 cuboctahedra that share corners with seventeen NiTb6Ni6 cuboctahedra, edges with eight NiTb4Ni8 cuboctahedra, and faces with fourteen NiTb6Ni6 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms.

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Materials Data on Tb3(GeRh)2 by Materials Project

Tb3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.08 Å) Tb–Rh bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.03–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tb–Rh bond distances ranging from 2.92–3.15 Å. There are a spread of Tb–Ge bond distances ranging from 3.01–3.37 Å. Rh is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tb and four equivalent Rh atoms.

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Materials Data on Tb3Ge3Ir2 by Materials Project

Tb3Ir2Ge3 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 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.29 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Tb–Ir bond lengths are 3.10 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.14 Å. Ir is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ir atoms.

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Materials Data on Tb2NiAs2 by Materials Project

Tb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 2.94 Å. There are three shorter (2.89 Å) and three longer (3.06 Å) Tb–As bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 3.16 Å. There are three shorter (2.93 Å) and three longer (3.02 Å) Tb–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tb and three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Tb and three equivalent Ni atoms. In the second As site, As is bonded to six Tb atoms to form edge-sharing AsTb6 octahedra.

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Materials Data on LaTb3 by Materials Project

Tb3La is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with twelve equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra. There are four shorter (3.62 Å) and four longer (3.63 Å) Tb–Tb bond lengths. All Tb–La bond lengths are 3.62 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent TbLa4Tb8 cuboctahedra, corners with eight equivalent LaTb12 cuboctahedra, edges with twenty-four TbLa4Tb8 cuboctahedra, faces with six equivalent LaTb12 cuboctahedra, and faces with twelve TbLa4Tb8 cuboctahedra. All Tb–La bond lengths are 3.63 Å. La is bonded to twelve Tb atoms to form LaTb12 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with eight equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra.

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Materials Data on Tb12Ge5S28 by Materials Project

Tb12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.96 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.96 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.76–2.99 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.00 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.99 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.10 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.79–3.17 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.79–3.17 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.10 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.16 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.18–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.41–2.49 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form corner-sharing STb3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the seventeenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing STb3Ge trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twentieth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing STb3Ge trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms.

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Materials Data on Tb3GaCo3 by Materials Project

Tb3Co3Ga 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 2-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.78–3.10 Å. There are one shorter (3.29 Å) and two longer (3.31 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.91–3.09 Å. Both Tb–Ga bond lengths are 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Tb, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.48 Å. Both Co–Ga bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Tb and two equivalent Co atoms. Ga is bonded to eight Tb and four equivalent Co atoms to form a mixture of distorted face, edge, and corner-sharing GaTb8Co4 cuboctahedra.

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Materials Data on Tb3V by Materials Project

Tb3V is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Tb and four equivalent V atoms to form a mixture of distorted edge, face, and corner-sharing TbTb4V4 tetrahedra. All Tb–Tb bond lengths are 3.29 Å. All Tb–V bond lengths are 3.29 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight equivalent Tb and six equivalent V atoms. All Tb–V bond lengths are 3.80 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Tb atoms.

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Materials Data on Tb4Ga16Co3 by Materials Project

Tb4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with eight equivalent TbGa12 cuboctahedra, edges with two equivalent GaTb4Ga8 cuboctahedra, faces with two equivalent GaTb4Ga8 cuboctahedra, faces with five equivalent TbGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent TbGa12 cuboctahedra, a faceface with one GaTb4Ga8 cuboctahedra, and faces with four equivalent TbGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms.

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Materials Data on Tb2Fe17CN by Materials Project

Tb2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Tb–Fe bond distances ranging from 3.06–3.34 Å. The Tb–C bond length is 2.53 Å. The Tb–N bond length is 2.45 Å. There are ten inequivalent Fe sites. In the first 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 2.43–2.74 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, corners with two equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, an edgeedge with one CTb2Fe4 octahedra, an edgeedge with one NTb2Fe4 octahedra, and faces with nine FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the fourth 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 2.38–2.67 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.54 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, a faceface with one CTb2Fe4 octahedra, and a faceface with one NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. Both Fe–Fe bond lengths are 2.46 Å. In the eighth 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 FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the tenth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb2Fe10 cuboctahedra, faces with two equivalent CTb2Fe4 octahedra, and faces with two equivalent NTb2Fe4 octahedra. 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 NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 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 61°.

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Materials Data on Tb3Ga9Pt2 by Materials Project

Tb3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share edges with two equivalent GaTb4Ga4Pt4 cuboctahedra and faces with two equivalent TbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.22 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Tb–Pt bond lengths are 3.07 Å. There are a spread of Tb–Ga bond distances ranging from 3.08–3.41 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.83 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tb, four equivalent Pt, and four equivalent Ga atoms to form GaTb4Ga4Pt4 cuboctahedra that share edges with two equivalent TbGa12 cuboctahedra and faces with two equivalent GaTb4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.70 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, two equivalent Pt, and four Ga atoms.

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Materials Data on Tb3Ni2 by Materials Project

Tb3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Tb3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.03 Å. In the second Tb site, Tb is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Tb–Ni bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Tb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two Ni atoms. There are one shorter (2.63 Å) and one longer (2.65 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 7-coordinate geometry to seven Tb and one Ni atom.

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Materials Data on Tb2CoGe2 by Materials Project

Tb2CoGe2 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 6-coordinate geometry to two equivalent Co and six Ge atoms. Both Tb–Co bond lengths are 3.19 Å. There are a spread of Tb–Ge bond distances ranging from 2.91–3.10 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Tb–Co bond distances ranging from 3.03–3.12 Å. There are a spread of Tb–Ge bond distances ranging from 2.93–3.24 Å. Co is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.40–2.55 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb, one Co, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.85 Å.

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DOE OSTI2020

Materials Data on Tb3Pb by Materials Project

Tb3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pb atoms to form distorted TbTb8Pb4 cuboctahedra that share corners with twelve equivalent TbTb8Pb4 cuboctahedra, edges with eight equivalent TbTb8Pb4 cuboctahedra, edges with eight equivalent PbTb12 cuboctahedra, faces with four equivalent PbTb12 cuboctahedra, and faces with ten equivalent TbTb8Pb4 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.53 Å) Tb–Tb bond lengths. All Tb–Pb bond lengths are 3.53 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Pb atoms. All Tb–Pb bond lengths are 3.35 Å. Pb is bonded to twelve Tb atoms to form PbTb12 cuboctahedra that share corners with four equivalent PbTb12 cuboctahedra, edges with eight equivalent PbTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pb4 cuboctahedra, faces with four equivalent PbTb12 cuboctahedra, and faces with eight equivalent TbTb8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Pm by Materials Project

Tb3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with twelve equivalent TbTb8Pm4 cuboctahedra, edges with eight equivalent PmTb12 cuboctahedra, edges with sixteen TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with fourteen TbTb8Pm4 cuboctahedra. All Tb–Tb bond lengths are 3.59 Å. All Tb–Pm bond lengths are 3.59 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with four equivalent TbTb8Pm4 cuboctahedra, corners with eight equivalent PmTb12 cuboctahedra, edges with twenty-four TbTb8Pm4 cuboctahedra, faces with six equivalent PmTb12 cuboctahedra, and faces with twelve TbTb8Pm4 cuboctahedra. All Tb–Pm bond lengths are 3.59 Å. Pm is bonded to twelve Tb atoms to form PmTb12 cuboctahedra that share corners with four equivalent PmTb12 cuboctahedra, corners with eight equivalent TbTb8Pm4 cuboctahedra, edges with eight equivalent PmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with fourteen TbTb8Pm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Zr by Materials Project

Tb3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Zr atoms to form TbTb8Zr4 cuboctahedra that share corners with twelve equivalent TbTb8Zr4 cuboctahedra, edges with eight equivalent ZrTb12 cuboctahedra, edges with sixteen TbTb8Zr4 cuboctahedra, faces with four equivalent ZrTb12 cuboctahedra, and faces with fourteen TbTb8Zr4 cuboctahedra. All Tb–Tb bond lengths are 3.46 Å. All Tb–Zr bond lengths are 3.46 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Zr atoms to form TbTb8Zr4 cuboctahedra that share corners with four equivalent TbTb8Zr4 cuboctahedra, corners with eight equivalent ZrTb12 cuboctahedra, edges with twenty-four TbTb8Zr4 cuboctahedra, faces with six equivalent ZrTb12 cuboctahedra, and faces with twelve TbTb8Zr4 cuboctahedra. All Tb–Zr bond lengths are 3.46 Å. Zr is bonded to twelve Tb atoms to form ZrTb12 cuboctahedra that share corners with four equivalent ZrTb12 cuboctahedra, corners with eight equivalent TbTb8Zr4 cuboctahedra, edges with eight equivalent ZrTb12 cuboctahedra, edges with sixteen equivalent TbTb8Zr4 cuboctahedra, faces with four equivalent ZrTb12 cuboctahedra, and faces with fourteen TbTb8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗