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DOE OSTI2020

Materials Data on SmGa5Co by Materials Project

SmCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are four shorter (3.02 Å) and eight longer (3.05 Å) Sm–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.05 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (3.02 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa4Co by Materials Project

SmCoGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Co and thirteen Ga atoms. Both Sm–Co bond lengths are 3.25 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.33 Å. Co is bonded in a 7-coordinate geometry to two equivalent Sm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Sm, three equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three equivalent Sm, one Co, and eight Ga atoms. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Sm and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm26Ga6Co11 by Materials Project

Sm26Co11Ga6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.68–2.98 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.43 Å. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.80 Å) and two longer (3.03 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.90–3.48 Å. The Sm–Ga bond length is 3.29 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Co and four Ga atoms. Both Sm–Co bond lengths are 2.91 Å. There are a spread of Sm–Ga bond distances ranging from 3.14–3.67 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.85 Å) and two longer (3.21 Å) Sm–Co bond lengths. Both Sm–Ga bond lengths are 3.36 Å. In the sixth Sm site, Sm is bonded to four Ga atoms to form edge-sharing SmGa4 tetrahedra. There are two shorter (3.03 Å) and two longer (3.06 Å) Sm–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Co–Ga bond length is 2.92 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Sm and two Co atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. In the fifth Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to ten Sm and one Co atom. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga16Co3 by Materials Project

Sm4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form SmGa12 cuboctahedra that share corners with eight equivalent SmGa12 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with two equivalent GaSm4Ga8 cuboctahedra, faces with five equivalent SmGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Sm–Ga bond distances ranging from 3.04–3.09 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 2.50 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaSm4Ga8 cuboctahedra and faces with eight equivalent SmGa12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.46 Å) Co–Ga bond lengths. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent SmGa12 cuboctahedra, a faceface with one GaSm4Ga8 cuboctahedra, and faces with four equivalent SmGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGaCo by Materials Project

SmCoGa crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to four Co and six Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.66–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.33 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to four Co and six Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.65–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Sm, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.48 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to four Sm, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.48 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Sm and three equivalent Co atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Sm and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Co)3 by Materials Project

Sm2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.00–3.07 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 four shorter (2.55 Å) and four longer (2.56 Å) Co–Ga bond lengths. 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 2.53–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sm, three Co, and five Ga atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa2Co by Materials Project

SmCoGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. All Sm–Co bond lengths are 3.15 Å. There are a spread of Sm–Ga bond distances ranging from 3.13–3.35 Å. Co is bonded in a 10-coordinate geometry to four equivalent Sm, one Co, and five Ga atoms. The Co–Co bond length is 2.61 Å. There are a spread of Co–Ga bond distances ranging from 2.40–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.90 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Sm, one Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3GaCo3 by Materials Project

Sm3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to six Co atoms. There are a spread of Sm–Co bond distances ranging from 2.77–3.21 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.20 Å. Both Sm–Ga bond lengths are 3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.50 Å. Both Co–Ga bond lengths are 2.41 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Sm and two equivalent Co atoms. Ga is bonded in a 12-coordinate geometry to two equivalent Sm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGaCo by Materials Project

SmCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to six equivalent Co and five equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.92–3.35 Å. There are a spread of Sm–Ga bond distances ranging from 2.88–2.99 Å. Co is bonded in a 10-coordinate geometry to six equivalent Sm, two equivalent Co, and two equivalent Ga atoms. Both Co–Co bond lengths are 2.88 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Co–Ga bond lengths. Ga is bonded to five equivalent Sm and two equivalent Co atoms to form a mixture of distorted edge and corner-sharing GaSm5Co2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa7Co5 by Materials Project

SmCo5Ga7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to six Co and fourteen Ga atoms. There are a spread of Sm–Co bond distances ranging from 3.03–3.23 Å. There are a spread of Sm–Ga bond distances ranging from 3.20–3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Co, and eight Ga atoms. There are one shorter (2.54 Å) and four longer (3.09 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.57–2.75 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.01 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.58 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to one Sm, six Co, and seven Ga atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.49–2.82 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Co, and six Ga atoms. There are four shorter (2.38 Å) and two longer (2.78 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, five Co, and five Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaSm2Ga5Co5 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.59 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, four Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, five Co, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga8Co by Materials Project

Sm2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are a spread of Sm–Ga bond distances ranging from 3.03–3.08 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.04 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. There are two shorter (3.00 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. Both Ga–Ga bond lengths are 3.00 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ga2Co15 by Materials Project

Sm2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.93–3.32 Å. The Sm–Ga bond length is 3.00 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, eight Co, and two equivalent Ga atoms to form distorted CoSm2Ga2Co8 cuboctahedra that share corners with fourteen CoSm2Ga2Co8 cuboctahedra, edges with six equivalent CoSm3GaCo8 cuboctahedra, and faces with ten CoSm2Ga2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Sm, eight Co, and two equivalent Ga atoms. There are two shorter (2.43 Å) and four longer (2.57 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Sm, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoSm3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. The Co–Ga bond length is 2.60 Å. Ga is bonded in a 7-coordinate geometry to one Sm, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2GaCo2 by Materials Project

Sm2Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Ga atoms. There are four shorter (2.96 Å) and two longer (2.97 Å) Sm–Co bond lengths. There are two shorter (3.25 Å) and two longer (3.27 Å) Sm–Ga bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Sm, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.35 Å. Both Co–Ga bond lengths are 2.59 Å. Ga is bonded to eight equivalent Sm and four equivalent Co atoms to form a mixture of edge and face-sharing GaSm8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3Co by Materials Project

Sm2CoGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Co and ten Ga atoms to form a mixture of distorted edge and face-sharing SmGa10Co2 cuboctahedra. Both Sm–Co bond lengths are 3.01 Å. There are a spread of Sm–Ga bond distances ranging from 3.11–3.39 Å. In the second Sm site, Sm is bonded to four equivalent Co and eight Ga atoms to form a mixture of edge and face-sharing SmGa8Co4 cuboctahedra. All Sm–Co bond lengths are 3.12 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.27 Å. Co is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Co, and one Ga atom. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ga3Co)3 by Materials Project

Sm(CoGa3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to one Co and seven Ga atoms. The Co–Co bond length is 2.74 Å. There are a spread of Co–Ga bond distances ranging from 2.33–2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Ga atoms. Both Co–Co bond lengths are 2.68 Å. There are a spread of Co–Ga bond distances ranging from 2.32–2.57 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to three Co and eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.54–2.98 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Sm, three Co, and two Ga atoms. There are one shorter (2.49 Å) and one longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Sm, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to three Co and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sm, two Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.92 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. There are one shorter (2.61 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, three Co, and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and four equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sm, two equivalent Co, and four equivalent Ga atoms. In the ninth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 3-coordinate geometry to five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Ga3Co by Materials Project

Sm8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.93 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.73 Å. In the second Sm site, Sm is bonded to one Co and three equivalent Ga atoms to form distorted corner-sharing SmGa3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Sm–Co bond length is 2.73 Å. All Sm–Ga bond lengths are 3.18 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.84 Å. There are two shorter (3.24 Å) and two longer (3.81 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to six equivalent Ga atoms to form distorted SmGa6 octahedra that share corners with six equivalent SmGa3Co tetrahedra and faces with two equivalent SmGa6 octahedra. All Sm–Ga bond lengths are 3.42 Å. Co is bonded in a 7-coordinate geometry to seven Sm atoms. Ga is bonded in a 11-coordinate geometry to eleven Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmGaCo by Materials Project

SmCoGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.24 Å. Co is bonded in a 9-coordinate geometry to five equivalent Sm, one Co, and three equivalent Ga atoms. The Co–Co bond length is 2.34 Å. There are two shorter (2.52 Å) and one longer (2.60 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Co, and one Ga atom. The Ga–Ga bond length is 3.06 Å.

36 MATERIALS SCIENCE↗