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DOE OSTI2020

Materials Data on TbGa2Co3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGa5Co by Materials Project

TbCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of face and corner-sharing TbGa12 cuboctahedra. There are four shorter (2.98 Å) and eight longer (2.99 Å) Tb–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two 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 2.58–2.99 Å. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGaCo by Materials Project

TbCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.10 Å. There are a spread of Tb–Ga bond distances ranging from 3.02–3.11 Å. Co is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.59 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Co)3 by Materials Project

Tb2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.97–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Co, and five Ga atoms. There are one shorter (2.66 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga3Co14 by Materials Project

Tb2Co14Ga3 crystallizes in the trigonal R3m 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 thirteen Co and six equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 3.02–3.28 Å. There are three shorter (3.14 Å) and three longer (3.21 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Co and three equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.93–3.32 Å. All Tb–Ga bond lengths are 3.06 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Tb, ten Co, and three equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. All Co–Ga bond lengths are 2.66 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to one Tb and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.67 Å. In the third Co site, Co is bonded to two Tb, eight Co, and two equivalent Ga atoms to form distorted CoTb2Ga2Co8 cuboctahedra that share corners with five equivalent GaTb3Co9 cuboctahedra, corners with nine CoTb2Ga2Co8 cuboctahedra, edges with three equivalent CoTb3Ga2Co7 cuboctahedra, edges with three equivalent GaTb3Co9 cuboctahedra, faces with three equivalent GaTb3Co9 cuboctahedra, and faces with seven CoTb2Ga2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.41 Å. Both Co–Ga bond lengths are 2.46 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Tb, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded to three Tb, seven Co, and two equivalent Ga atoms to form distorted CoTb3Ga2Co7 cuboctahedra that share corners with seven CoTb2Ga2Co8 cuboctahedra, corners with eight equivalent GaTb3Co9 cuboctahedra, an edgeedge with one GaTb3Co9 cuboctahedra, edges with seven CoTb2Ga2Co8 cuboctahedra, faces with three equivalent GaTb3Co9 cuboctahedra, and faces with seven CoTb2Ga2Co8 cuboctahedra. Both Co–Ga bond lengths are 2.48 Å. Ga is bonded to three Tb and nine Co atoms to form GaTb3Co9 cuboctahedra that share corners with two equivalent GaTb3Co9 cuboctahedra, corners with thirteen CoTb2Ga2Co8 cuboctahedra, edges with four CoTb2Ga2Co8 cuboctahedra, edges with four equivalent GaTb3Co9 cuboctahedra, faces with four equivalent GaTb3Co9 cuboctahedra, and faces with six CoTb2Ga2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6GaCo2 by Materials Project

Tb6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.29 Å) Tb–Co bond lengths. There are one shorter (2.98 Å) and one longer (3.31 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.73 Å) and two longer (2.85 Å) Tb–Co bond lengths. The Tb–Ga bond length is 3.38 Å. In the third Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Tb–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.58 Å) Tb–Ga bond lengths. There are two 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 2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tb atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGaCo4 by Materials Project

TbCo4Ga crystallizes in the hexagonal P6/mmm 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 twelve Co and six equivalent Ga atoms. There are six shorter (2.90 Å) and six longer (3.27 Å) Tb–Co bond lengths. All Tb–Ga bond lengths are 3.19 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.81 Å) and twelve longer (3.12 Å) Tb–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Tb, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded to four Tb, six Co, and two equivalent Ga atoms to form distorted CoTb4Ga2Co6 cuboctahedra that share corners with four equivalent GaTb4Co8 cuboctahedra, corners with twelve equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent GaTb4Co8 cuboctahedra, faces with two equivalent GaTb4Co8 cuboctahedra, and faces with eight equivalent CoTb4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.39 Å. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Tb and eight Co atoms to form GaTb4Co8 cuboctahedra that share corners with eight equivalent CoTb4Ga2Co6 cuboctahedra, corners with eight equivalent GaTb4Co8 cuboctahedra, edges with ten equivalent CoTb4Ga2Co6 cuboctahedra, faces with four equivalent CoTb4Ga2Co6 cuboctahedra, and faces with six equivalent GaTb4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8Ga3Co by Materials Project

Tb8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Ga atoms to form distorted TbGa4Co trigonal pyramids that share corners with two equivalent TbGa6 octahedra, corners with three equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, an edgeedge with one TbGa3Co tetrahedra, edges with four equivalent TbGa4Co trigonal pyramids, and faces with two equivalent TbGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Tb–Co bond length is 2.85 Å. There are a spread of Tb–Ga bond distances ranging from 2.96–3.82 Å. In the second Tb site, Tb is bonded to one Co and three equivalent Ga atoms to form distorted TbGa3Co tetrahedra that share corners with six equivalent TbGa6 octahedra, corners with nine equivalent TbGa4Co trigonal pyramids, and edges with three equivalent TbGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Tb–Co bond length is 2.66 Å. All Tb–Ga bond lengths are 3.11 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Tb–Co bond length is 2.80 Å. There are two shorter (3.19 Å) and two longer (3.73 Å) Tb–Ga bond lengths. In the fourth Tb site, Tb is bonded to six equivalent Ga atoms to form distorted TbGa6 octahedra that share corners with six equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, faces with two equivalent TbGa6 octahedra, and faces with six equivalent TbGa4Co trigonal pyramids. There are three shorter (3.27 Å) and three longer (3.41 Å) Tb–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Tb atoms. Ga is bonded in a 11-coordinate geometry to eleven Tb atoms.

36 MATERIALS SCIENCE↗