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DOE OSTI2020

Materials Data on Tb4Ga21Ni10 by Materials Project

Tb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.14 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.87–3.41 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.89–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.57 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 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.62 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.92 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, four Ni, and five Ga atoms. There are two shorter (2.77 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 Tb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Tb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Tb, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga21Ni10 by Materials Project

Y4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.88–3.42 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.07 Å) and two longer (3.17 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.92–3.22 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.58 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 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.80 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.63 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, four Ni, and five Ga atoms. There are three shorter (2.88 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to one Y, four Ni, and five Ga atoms. There are two shorter (2.77 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Y, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Y, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Y, four Ni, and five Ga atoms.

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↗
DOE OSTI2020

Materials Data on Na7Ga13 by Materials Project

Ga13Na7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.14–3.43 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.21–3.35 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.08–3.22 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 2.99–3.32 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.09–3.21 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.11–3.31 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Na–Ga bond lengths are 3.09 Å. In the eighth Na site, Na is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.12–3.39 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.71 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.95 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to seven Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.87 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.86 Å. In the seventh Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.77 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga 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 K3Ga13 by Materials Project

K3Ga13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two K and thirteen Ga atoms. There are one shorter (3.64 Å) and one longer (3.97 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.31–4.00 Å. In the second K site, K is bonded in a 1-coordinate geometry to one K and fourteen Ga atoms. There are a spread of K–Ga bond distances ranging from 3.40–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to one K and eight Ga atoms. There are a spread of K–Ga bond distances ranging from 3.45–3.88 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.77 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.75 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.80 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Ga site, Ga is bonded in a 7-coordinate geometry to three K and four Ga atoms. The Ga–Ga bond length is 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four K and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent K and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to seven Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the tenth Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are one shorter (2.53 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Ga5 by Materials Project

Nb4Ga5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.72–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and six Ga atoms. There are four shorter (2.97 Å) and four longer (3.04 Å) Nb–Nb bond lengths. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 7-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.68–2.87 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and eight Ga atoms. The Nb–Nb bond length is 2.87 Å. There are a spread of Nb–Ga bond distances ranging from 2.76–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.67–3.02 Å. In the sixth Nb site, Nb is bonded in a 8-coordinate geometry to nine Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.74–3.24 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb and ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.92–3.15 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. There are one shorter (2.81 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Nb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.75 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six Nb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to eight Nb and four Ga atoms. There are one shorter (2.59 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to six Nb and five Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Nb and two Ga atoms. The Ga–Ga bond length is 2.75 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to seven Nb and three Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Nb and six Ga atoms. The Ga–Ga bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga3Co by Materials Project

Hf2CoGa3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 3.24 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.22 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Co and nine Ga atoms. The Hf–Co bond length is 2.85 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.37 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.84 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.03 Å. In the fourth Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.75–3.11 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.70–3.43 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.43 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.74–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.71–3.35 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.46–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Hf, one Co, and five Ga atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Ga bond distances ranging from 2.37–2.67 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.77 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.54 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.64 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.76 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.69 Å. In the seventh Ga site, Ga is bonded to six Hf, two Co, and four Ga atoms to form face-sharing GaHf6Ga4Co2 cuboctahedra. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded to six Hf, one Co, and five Ga atoms to form distorted face-sharing GaHf6Ga5Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga15Ru4 by Materials Project

Tb3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Ru and thirteen Ga atoms. All Tb–Ru bond lengths are 3.36 Å. There are a spread of Tb–Ga bond distances ranging from 2.98–3.67 Å. In the second Tb site, Tb is bonded to twelve Ga atoms to form distorted face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.01–3.14 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Tb and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Tb and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tb, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Tb, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Tb, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tb, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga15Ru4 by Materials Project

Er3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.34 Å) and two longer (3.35 Å) Er–Ru bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.25 Å. In the second Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Er and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Er and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Er, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Er, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.89 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Er, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Er, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.78 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga15Ru4 by Materials Project

Dy3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Dy–Ru bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.26 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted face-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.14 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Dy and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Dy and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Dy, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.00 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Dy, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga15Ru4 by Materials Project

Ho3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. All Ho–Ru bond lengths are 3.35 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.26 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.00–3.13 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Ho and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.52–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ho and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.91 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Ho, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Ho, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Ho, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Ho, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Mg(Ga3O10)3 by Materials Project

MgLa10(Ga3O10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. There are ten inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the second La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. In the third La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the eighth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.97–2.03 Å. In the fourth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. In the sixth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the seventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.97–2.03 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the second O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and one Ga atom. There are a spread of Mn–Ni bond distances ranging from 2.49–2.53 Å. The Mn–Ga bond length is 2.82 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are one shorter (2.73 Å) and two longer (2.74 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are one shorter (2.72 Å) and two longer (2.74 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and two equivalent Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.50–2.52 Å. Both Mn–Ga bond lengths are 2.74 Å. In the fifth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.53 Å. There are a spread of Mn–Ga bond distances ranging from 2.71–2.75 Å. In the sixth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are a spread of Mn–Ga bond distances ranging from 2.71–2.74 Å. In the seventh Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and one Ga atom. There are a spread of Mn–Ni bond distances ranging from 2.49–2.53 Å. The Mn–Ga bond length is 2.82 Å. There are fourteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.55 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.55 Å. In the sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.55 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the ninth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.53 Å. In the tenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.53 Å. In the eleventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the twelfth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are one shorter (2.51 Å) and three longer (2.52 Å) Ni–Ga bond lengths. In the thirteenth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.55 Å. In the fourteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted edge and corner-sharing GaMn4Ni8 cuboctahedra. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the sixth Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ga6Si3(HO12)2 by Materials Project

Ca6Ga6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.52 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the tenth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is three shorter (1.84 Å) and one longer (1.90 Å) Ga–O bond length. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga15Ru4 by Materials Project

Y3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Ga7 by Materials Project

V6Ga7 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight Ga atoms. There are a spread of V–V bond distances ranging from 2.57–2.84 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.78 Å. In the second V site, V is bonded in a 12-coordinate geometry to five V and seven Ga atoms. There are a spread of V–V bond distances ranging from 2.61–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.60–2.74 Å. In the third V site, V is bonded in a 12-coordinate geometry to six V and six Ga atoms. There are a spread of V–V bond distances ranging from 2.65–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.57–2.65 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to nine V and three Ga atoms. There are a spread of V–V bond distances ranging from 2.56–2.73 Å. There are two shorter (2.65 Å) and one longer (2.73 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 12-coordinate geometry to eight V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.60–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.64–2.73 Å. In the sixth V site, V is bonded in a 12-coordinate geometry to seven V and five Ga atoms. The V–V bond length is 2.62 Å. There are two shorter (2.67 Å) and three longer (2.70 Å) V–Ga bond lengths. In the seventh V site, V is bonded in a 1-coordinate geometry to four V and nine Ga atoms. There are a spread of V–Ga bond distances ranging from 2.67–3.12 Å. In the eighth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. The V–V bond length is 2.82 Å. There are a spread of V–Ga bond distances ranging from 2.64–3.13 Å. In the ninth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are a spread of V–Ga bond distances ranging from 2.61–2.99 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.92 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to five V and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.07 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.78 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.68 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga2Ni)2 by Materials Project

Sc3(NiGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.71 Å) and three longer (3.02 Å) Sc–Ni bond lengths. There are three shorter (2.83 Å) and three longer (3.22 Å) Sc–Ga bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.73 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.25 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.72 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.28 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.72 Å) and three longer (3.03 Å) Sc–Ni bond lengths. There are three shorter (2.82 Å) and three longer (3.28 Å) Sc–Ga bond lengths. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.04 Å. There are six shorter (2.84 Å) and three longer (3.23 Å) Sc–Ga bond lengths. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.06 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.26 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. All Ni–Ni bond lengths are 2.51 Å. The Ni–Ga bond length is 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.66 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.63 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ni–Ga bond length is 2.64 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗