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DOE OSTI2020

Materials Data on Gd2Ga8Co by Materials Project

Gd2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form a mixture of face and corner-sharing GdGa12 cuboctahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.04 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. There are two shorter (2.95 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Gd atoms. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Gd and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ga10Ni by Materials Project

Nd3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing NdGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.26 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.16–3.43 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.42–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga8Fe by Materials Project

Tb2FeGa8 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 corner and face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. Both Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ga2Cu)4 by Materials Project

Sm(CuGa2)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to twelve equivalent Cu and eight Ga atoms. All Sm–Cu bond lengths are 3.39 Å. All Sm–Ga bond lengths are 3.12 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Cu and fourteen Ga atoms. All Sm–Cu bond lengths are 3.49 Å. There are eight shorter (3.18 Å) and six longer (3.30 Å) Sm–Ga bond lengths. Cu is bonded to two Sm, two equivalent Cu, and eight Ga atoms to form distorted CuSm2Ga8Cu2 cuboctahedra that share corners with five equivalent GaSm2Ga6Cu4 cuboctahedra, corners with nine equivalent CuSm2Ga8Cu2 cuboctahedra, edges with three equivalent CuSm2Ga8Cu2 cuboctahedra, edges with three equivalent GaSm2Ga6Cu4 cuboctahedra, faces with two equivalent GaSm2Ga6Cu4 cuboctahedra, and faces with eight equivalent CuSm2Ga8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.61 Å. There are a spread of Cu–Ga bond distances ranging from 2.62–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, four equivalent Cu, and six Ga atoms to form distorted GaSm2Ga6Cu4 cuboctahedra that share corners with four equivalent GaSm2Ga6Cu4 cuboctahedra, corners with ten equivalent CuSm2Ga8Cu2 cuboctahedra, an edgeedge with one GaSm2Ga6Cu4 cuboctahedra, edges with six equivalent CuSm2Ga8Cu2 cuboctahedra, faces with four equivalent CuSm2Ga8Cu2 cuboctahedra, and faces with five equivalent GaSm2Ga6Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.73–2.85 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, three equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, six equivalent Cu, and seven Ga atoms. There are one shorter (2.73 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to one Sm, four equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six Ga atoms. Both Ga–Ga bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ga10Ni by Materials Project

Ce3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ga atoms to form a mixture of edge and face-sharing CeGa12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.26 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.16–3.39 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.40–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. The Ga–Ga bond length is 2.47 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(VGa2)2 by Materials Project

Er(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing ErGa12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (3.20 Å) Er–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.62 Å. All V–Ga bond lengths are 2.72 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four equivalent Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga8Co by Materials Project

Ho2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with twelve GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with eight GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.98–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with twelve GaHo4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with nine GaHo4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 2.97 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.98 Å. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa3Fe10C by Materials Project

LaFe10Ga3C crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to ten Fe, six Ga, and two equivalent C atoms. There are a spread of La–Fe bond distances ranging from 3.46–3.51 Å. There are a spread of La–Ga bond distances ranging from 3.38–3.43 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) La–C bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.60 Å. There are two shorter (2.57 Å) and one longer (2.66 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.67 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with four FeLa2Ga3Fe7 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.49 Å. Both Fe–Ga bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded to eight Fe and four Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with six FeLa2Ga4Fe6 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are two shorter (2.58 Å) and two longer (2.59 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with ten FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga4Fe6 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with ten FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. There are one shorter (2.55 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two equivalent La, six Fe, and four Ga atoms to form distorted FeLa2Ga4Fe6 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with six FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (2.57 Å) and one longer (2.60 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with twelve FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga2Fe8 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with eight FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.55 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.52 Å) and two longer (2.60 Å) Fe–Ga bond lengths. In the eighth Fe site, Fe is bonded to two equivalent La, eight Fe, and two Ga atoms to form distorted FeLa2Ga2Fe8 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are two shorter (2.59 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Ga bond lengths. In the ninth Fe site, Fe is bonded to two equivalent La, nine Fe, and one Ga atom to form distorted FeLa2GaFe9 cuboctahedra that share corners with thirteen FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with two equivalent FeLa2Ga4Fe6 cuboctahedra, faces with eleven FeGa4Fe8 cuboctahedra, and faces with two equivalent CLa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 63°. The Fe–Ga bond length is 2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Fe atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. C is bonded to two equivalent La and four Fe atoms to form distorted CLa2Fe4 octahedra that share corners with fourteen FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with eight FeLa2Ga2Fe8 cuboctahedra, and faces with two equivalent FeLa2GaFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga14 by Materials Project

Li3Ga14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.65–3.22 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.68 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.68 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four Ga atoms. There are three shorter (2.52 Å) and one longer (2.60 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Li and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to two equivalent Li and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10Ga3Co7 by Materials Project

Y10Co7Ga3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.88–3.15 Å. Both Y–Ga bond lengths are 3.07 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.88–3.03 Å. The Y–Ga bond length is 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to three Co and four Ga atoms. There are two shorter (2.81 Å) and one longer (3.43 Å) Y–Co bond lengths. There are two shorter (3.08 Å) and two longer (3.12 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 7-coordinate geometry to four Co and three Ga atoms. There are two shorter (2.81 Å) and two longer (2.96 Å) Y–Co bond lengths. There are two shorter (3.14 Å) and one longer (3.31 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of Y–Co bond distances ranging from 2.87–2.95 Å. There are two shorter (3.11 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are one shorter (2.87 Å) and four longer (2.90 Å) Y–Co bond lengths. There are two shorter (3.10 Å) and one longer (3.23 Å) Y–Ga bond lengths. In the seventh Y site, Y is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.01 Å. Both Y–Ga bond lengths are 3.10 Å. In the eighth Y site, Y is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.06 Å. Both Y–Ga bond lengths are 3.11 Å. In the ninth Y site, Y is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are one shorter (2.75 Å) and two longer (2.97 Å) Y–Co bond lengths. There are two shorter (3.04 Å) and one longer (3.17 Å) Y–Ga bond lengths. In the tenth Y site, Y is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.87–3.14 Å. The Y–Ga bond length is 3.27 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.26 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, two Co, and one Ga atom. There are one shorter (2.33 Å) and one longer (2.35 Å) Co–Co bond lengths. The Co–Ga bond length is 2.57 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two Ga atoms. The Co–Co bond length is 2.37 Å. There are one shorter (2.53 Å) and one longer (2.56 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six Y and three Co atoms. In the sixth Co site, Co is bonded in a 9-coordinate geometry to six Y and three Co atoms. Both Co–Co bond lengths are 2.22 Å. In the seventh Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight Y and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga3Co7 by Materials Project

La10Co7Ga3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.06 Å. There are two shorter (3.24 Å) and one longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.91–3.01 Å. There are two shorter (3.24 Å) and one longer (3.36 Å) La–Ga bond lengths. In the third La site, La is bonded in a 8-coordinate geometry to six Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.25 Å. Both La–Ga bond lengths are 3.18 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.99–3.17 Å. The La–Ga bond length is 3.39 Å. In the fifth La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.79–3.12 Å. Both La–Ga bond lengths are 3.29 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.08 Å. Both La–Ga bond lengths are 3.32 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are one shorter (2.77 Å) and two longer (3.00 Å) La–Co bond lengths. There are two shorter (3.20 Å) and one longer (3.35 Å) La–Ga bond lengths. In the eighth La site, La is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.89–3.21 Å. The La–Ga bond length is 3.45 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to three Co and four Ga atoms. There are two shorter (2.86 Å) and one longer (3.67 Å) La–Co bond lengths. There are two shorter (3.16 Å) and two longer (3.18 Å) La–Ga bond lengths. In the tenth La site, La is bonded in a 7-coordinate geometry to four Co and three Ga atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) La–Co bond lengths. There are two shorter (3.25 Å) and one longer (3.50 Å) La–Ga bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven La and two equivalent Co atoms. Both Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. The Co–Co bond length is 2.44 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight La and one Co atom. The Co–Co bond length is 2.55 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six La, two Co, and one Ga atom. The Co–Ga bond length is 2.56 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to six La, one Co, and two Ga atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 1-coordinate geometry to seven La and two equivalent Co atoms. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TiGa2)2 by Materials Project

Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(VGa2)2 by Materials Project

Zr(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.78 Å) and eight longer (3.17 Å) Zr–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(VGa2)2 by Materials Project

HfV2Ga4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.16 Å) Hf–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.59 Å. All V–Ga bond lengths are 2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(VGa2)2 by Materials Project

Sc(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.19 Å) Sc–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are one shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ga9 by Materials Project

Eu5Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.11–3.42 Å. In the second Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.14–3.41 Å. In the third Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.36 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.77 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa7Fe5 by Materials Project

NdFe5Ga7 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.28–3.37 Å. There are a spread of Nd–Ga bond distances ranging from 2.88–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, three Fe, and seven Ga atoms to form distorted FeNd2Ga7Fe3 cuboctahedra that share corners with two equivalent GaNd2Ga6Fe4 cuboctahedra, corners with twelve FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, faces with two equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form FeNd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaNd2Ga6Fe4 cuboctahedra, corners with eight equivalent FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with six FeNd2Ga7Fe3 cuboctahedra, a faceface with one GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.59–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å. In the fifth Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with fourteen FeNd2Ga7Fe3 cuboctahedra, edges with two equivalent GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, and faces with nine FeNd2Ga7Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnVGa5 by Materials Project

VMnGa5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded to two equivalent V and ten Ga atoms to form VV2Ga10 cuboctahedra that share corners with four equivalent VV2Ga10 cuboctahedra, corners with eight equivalent MnMn2Ga10 cuboctahedra, an edgeedge with one VV2Ga10 cuboctahedra, edges with four equivalent MnMn2Ga10 cuboctahedra, and faces with two equivalent VV2Ga10 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.76 Å. Mn is bonded to two equivalent Mn and ten Ga atoms to form distorted MnMn2Ga10 cuboctahedra that share corners with four equivalent MnMn2Ga10 cuboctahedra, corners with eight equivalent VV2Ga10 cuboctahedra, an edgeedge with one MnMn2Ga10 cuboctahedra, edges with four equivalent VV2Ga10 cuboctahedra, and faces with two equivalent MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.69 Å. There are a spread of Mn–Ga bond distances ranging from 2.62–2.72 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the fifth Ga site, Ga is bonded in a distorted q6 geometry to four equivalent V and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗