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DOE OSTI2020

Materials Data on Lu3Ga5Ni by Materials Project

Lu3NiGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to one Ni and ten Ga atoms. The Lu–Ni bond length is 2.77 Å. There are four shorter (2.93 Å) and six longer (3.19 Å) Lu–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Lu, two equivalent Ni, and four Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaLu6Ga4Ni2 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGa2Ni by Materials Project

LuNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.79 Å) and two longer (2.97 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.93–3.22 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. There are two shorter (2.50 Å) and four longer (2.53 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Lu, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.83 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine equivalent Ga atoms. All Lu–Ni bond lengths are 2.99 Å. There are six shorter (2.98 Å) and three longer (3.02 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are six shorter (2.89 Å) and six longer (3.01 Å) Lu–Ni bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.18 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.44 Å. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ni7 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded to six equivalent Lu and six equivalent Ga atoms to form NiLu6Ga6 cuboctahedra that share corners with twelve equivalent GaLu5Ga4Ni3 cuboctahedra, edges with six equivalent NiLu6Ga6 cuboctahedra, and faces with eighteen equivalent GaLu5Ga4Ni3 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. In the fifth Ni site, Ni is bonded to five Lu and seven Ni atoms to form NiLu5Ni7 cuboctahedra that share corners with six equivalent GaLu5Ga4Ni3 cuboctahedra, corners with eleven NiLu6Ni6 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, a faceface with one GaLu5Ga4Ni3 cuboctahedra, and faces with thirteen NiLu6Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Ga is bonded to five Lu, three Ni, and four equivalent Ga atoms to form distorted GaLu5Ga4Ni3 cuboctahedra that share corners with eight NiLu6Ga6 cuboctahedra, corners with nine equivalent GaLu5Ga4Ni3 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, faces with four NiLu6Ga6 cuboctahedra, and faces with ten equivalent GaLu5Ga4Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Lu–Ni bond lengths are 2.68 Å. All Lu–Ga bond lengths are 3.10 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.68 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Lu and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6GaNi2 by Materials Project

Lu6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.70 Å) and one longer (3.09 Å) Lu–Ni bond lengths. There are one shorter (2.95 Å) and one longer (3.16 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.67 Å) and two longer (2.82 Å) Lu–Ni bond lengths. The Lu–Ga bond length is 3.21 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.84 Å) and one longer (3.07 Å) Lu–Ni bond lengths. There are one shorter (3.10 Å) and one longer (3.55 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Lu atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga10Ni by Materials Project

Lu3NiGa10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.57 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Lu–Ni bond lengths are 3.17 Å. There are a spread of Lu–Ga bond distances ranging from 3.03–3.41 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to two equivalent Ni and eleven Ga atoms. Both Lu–Ni bond lengths are 3.10 Å. There are a spread of Lu–Ga bond distances ranging from 2.98–3.52 Å. Ni is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.41 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three Lu, one Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to four Lu, two equivalent Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.02 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.93 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the fifth Ga site, Ga is bonded to four Lu and eight Ga atoms to form distorted face-sharing GaLu4Ga8 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Lu and eight Ga atoms. There are one shorter (2.56 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and four Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ga12Ni by Materials Project

Lu4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Lu–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Ni–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.79 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Lu, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga3Ni14 by Materials Project

Lu2Ni14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.84–3.23 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Ni and six Ga atoms. There are a spread of Lu–Ni bond distances ranging from 2.87–3.06 Å. All Lu–Ga bond lengths are 3.14 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.61 Å. Both Ni–Ga bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.62 Å. Both Ni–Ga bond lengths are 2.41 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to one Lu, ten Ni, and three Ga atoms. There are one shorter (2.38 Å) and six longer (2.79 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. Both Ni–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga3Ni by Materials Project

Lu2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.15 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.94–3.18 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.95–3.33 Å. Ni is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. There are three shorter (2.44 Å) and one longer (2.63 Å) Ni–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, one Ni, and three Ga atoms. There are two shorter (2.57 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGa2Ni3 by Materials Project

LuNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.01 Å) and three longer (3.08 Å) Lu–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.81 Å) and six longer (3.28 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Lu, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.43 Å. In the second Ni site, Ni is bonded to four Lu, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLu4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Lu and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Lu and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga5Ni12 by Materials Project

Lu2Ni12Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twelve Ni and eight Ga atoms. There are six shorter (2.93 Å) and six longer (3.12 Å) Lu–Ni bond lengths. There are two shorter (2.96 Å) and six longer (3.18 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two Lu, six Ni, and four Ga atoms to form distorted NiLu2Ga4Ni6 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with twenty NiLu2Ga4Ni6 cuboctahedra, edges with two equivalent GaLu2Ga2Ni8 cuboctahedra, edges with three NiLu3Ga3Ni6 cuboctahedra, faces with four equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with seventeen NiLu2Ga4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.67 Å. There are two shorter (2.47 Å) and two longer (2.86 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to three Lu, six Ni, and three Ga atoms to form distorted NiLu3Ga3Ni6 cuboctahedra that share corners with five equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with three equivalent GaLu2Ga2Ni8 cuboctahedra, edges with seven NiLu3Ga3Ni6 cuboctahedra, faces with two equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with eighteen NiLu2Ga4Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to one Lu, nine Ni, and four Ga atoms. There are one shorter (2.37 Å) and three longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Lu, eight Ni, and two equivalent Ga atoms to form distorted GaLu2Ga2Ni8 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with ten NiLu3Ga3Ni6 cuboctahedra, faces with six equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with twelve NiLu2Ga4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ga21Ni10 by Materials Project

Lu4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.83–3.40 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.12 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.17 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.75 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.58 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.54 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.58 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.87 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Lu, four Ni, and five Ga atoms. There are two shorter (2.75 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Lu, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.90 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Lu, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded to four equivalent Ni and eight Ga atoms to form distorted face-sharing GaGa8Ni4 cuboctahedra. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Lu, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗