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DOE OSTI2020

Materials Data on Y3Ga8Ni3 by Materials Project

Y3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm 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 Ni and ten Ga atoms. All Y–Ni bond lengths are 3.06 Å. There are a spread of Y–Ga bond distances ranging from 3.08–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.18 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Y–Ni bond distances ranging from 3.02–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.48 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Y and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.48 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two equivalent Ni, and four Ga atoms. There are one shorter (2.71 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and five Ga atoms. There are two shorter (2.64 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.01 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.06 Å. In the seventh Ga site, Ga is bonded to four Y and eight Ga atoms to form distorted face-sharing GaY4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ScGa12 by Materials Project

ScHf3Ga12 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, a faceface with one HfGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.81–3.05 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.05 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.82–3.06 Å. In the third Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, a faceface with one ScGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.03 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.99 Å. In the second Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form distorted GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf2Sc2Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.95 Å. In the third Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.94 Å. In the fourth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sc and eight Ga atoms. All Ga–Ga bond lengths are 2.98 Å. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.97 Å. In the seventh Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å. In the eighth Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga4Co)2 by Materials Project

Yb(CoGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.04–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.33–2.62 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.35–2.63 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.87 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are four shorter (2.78 Å) and four longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Co and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight 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 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are one shorter (2.60 Å) and three longer (3.02 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.83 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and five Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to three Co and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga7Ag5 by Materials Project

Sm4Ag5Ga7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.07–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.48 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.26–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to five Ag and nine Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.27–3.50 Å. There are a spread of Sm–Ga bond distances ranging from 3.05–3.47 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to seven Ag and seven Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.11–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. Both Ag–Ag bond lengths are 3.06 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, three Ag, and four Ga atoms. There are one shorter (2.83 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.93 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, four Ag, and three Ga atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Ga bond distances ranging from 2.72–2.79 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. There are two shorter (2.66 Å) and one longer (2.79 Å) Ag–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 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 five Sm, three Ag, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, four Ag, and one Ga atom. The Ga–Ga bond length is 2.79 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ga9 by Materials Project

Sc11Ga9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.11 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.13 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.07 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.79–3.08 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.10 Å. In the sixth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.07 Å. In the seventh Sc site, Sc is bonded in a 6-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.21 Å. In the eighth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.75–3.16 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a body-centered cubic geometry to eight Sc atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.54 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Ga4Co)2 by Materials Project

PrCo2Ga8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.13–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.92 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.95 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are four shorter (2.80 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.12 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and six Ga atoms. There are one shorter (2.69 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.03 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to three Co and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga21Ni5 by Materials Project

Ni5Ga21 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.55–3.10 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 2.43–3.00 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ni and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.98 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.87 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ni and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.97 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.88 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.95 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three Ni and six Ga atoms. There are one shorter (2.69 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to three Ni and seven Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ni and eight Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to one Ni and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga3Fe31 by Materials Project

Sm4Fe31Ga3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seventeen Fe and two Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.32 Å. The Sm–Ga bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.32 Å. There are a spread of Sm–Ga bond distances ranging from 3.18–3.30 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Sm–Ga bond distances ranging from 3.19–3.25 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. The Fe–Ga bond length is 2.68 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. The Fe–Ga bond length is 2.65 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with five FeSm3Fe9 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the eleventh Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.65 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–Ga bond length is 2.59 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.59 Å) and one longer (2.63 Å) Fe–Ga bond lengths. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3Fe9 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the nineteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Ga bond lengths. In the twentieth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm3Fe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.48 Å. The Fe–Ga bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with sixteen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. In the twenty-second Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Ga bond length is 2.50 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-one FeSm2Fe10 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with six FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.54 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2Fe10 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form Fe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ga2Cu)2 by Materials Project

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Ga16Co3 by Materials Project

Tb4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with eight equivalent TbGa12 cuboctahedra, edges with two equivalent GaTb4Ga8 cuboctahedra, faces with two equivalent GaTb4Ga8 cuboctahedra, faces with five equivalent TbGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent TbGa12 cuboctahedra, a faceface with one GaTb4Ga8 cuboctahedra, and faces with four equivalent TbGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga9NiGe2 by Materials Project

Sm2NiGa9Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to ten Ga and four Ge atoms. There are four shorter (3.29 Å) and six longer (3.30 Å) Sm–Ga bond lengths. There are two shorter (3.01 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 2-coordinate geometry to ten Ga and four Ge atoms. There are four shorter (3.29 Å) and six longer (3.30 Å) Sm–Ga bond lengths. There are two shorter (3.01 Å) and two longer (3.18 Å) Sm–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and two longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. Both Ga–Sm bond lengths are 3.29 Å. There are one shorter (2.62 Å) and two longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to two Sm and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.64 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Sm, four equivalent Ga, and one Ge atom. The Ga–Ge bond length is 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ga atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sm and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V8Ga41 by Materials Project

V8Ga41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of V–Ga bond distances ranging from 2.52–2.75 Å. In the second V site, V is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of V–Ga bond distances ranging from 2.53–2.79 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.95 Å) and six longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two V and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.99 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent V and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.79 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.87 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent V and three Ga atoms. The Ga–Ga bond length is 2.84 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent V and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two V and five Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent V and five Ga atoms. In the ninth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent V and six equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Ag13 by Materials Project

Ag13Ga5 is zeta silver zinc-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to six Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.09 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.04 Å. There are a spread of Ag–Ga bond distances ranging from 2.76–2.84 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.10 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Ga bond lengths. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.74–2.84 Å. In the fifth Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.05 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ag–Ga bond lengths. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. Both Ag–Ag bond lengths are 3.01 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.87 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. Both Ag–Ag bond lengths are 2.97 Å. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.82 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.73–2.83 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.84 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.71–2.82 Å. In the tenth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.84 Å. In the eleventh Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.83 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.85 Å. In the twelfth Ag site, Ag is bonded in a 12-coordinate geometry to four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to eleven Ag atoms. Both Ag–Ag bond lengths are 2.97 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga4Fe13C2 by Materials Project

Ho2Fe13Ga4C2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to seven Fe, two equivalent Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (3.12 Å) and one longer (3.50 Å) Ho–Ga bond lengths. There are one shorter (2.46 Å) and one longer (2.49 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a distorted bent 120 degrees geometry to eight Fe, one Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.09–3.51 Å. The Ho–Ga bond length is 3.17 Å. There are one shorter (2.48 Å) and one longer (2.53 Å) Ho–C bond lengths. There are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.78 Å. The Fe–Ga bond length is 2.61 Å. The Fe–C bond length is 1.84 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga3Fe7 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. There are one shorter (2.53 Å) and one longer (2.61 Å) Fe–Ga bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. The Fe–Ga bond length is 2.70 Å. The Fe–C bond length is 1.85 Å. In the fifth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. There are two shorter (2.52 Å) and one longer (2.67 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.79 Å. The Fe–C bond length is 1.83 Å. In the seventh Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. There are a spread of Fe–Ga bond distances ranging from 2.64–2.68 Å. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to one Ho, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.57–2.70 Å. The Fe–Ga bond length is 2.57 Å. In the ninth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2Ga2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. The Fe–Fe bond length is 2.41 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. Both Fe–Fe bond lengths are 2.42 Å. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Ga bond lengths. In the eleventh Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share corners with three equivalent GaHo3GaFe8 cuboctahedra, corners with eleven FeHo2Ga2Fe8 cuboctahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with nine FeHo2Ga2Fe8 cuboctahedra, and faces with four CHo2GaFe3 octahedra. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.52 Å. In the twelfth Fe site, Fe is bonded to three Ho, seven Fe, and two Ga atoms to form distorted FeHo3Ga2Fe7 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.54 Å) and one longer (2.56 Å) Fe–Ga bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Ga–Ga bond length is 2.64 Å. The Ga–C bond length is 2.08 Å. In the second Ga site, Ga is bonded to three Ho, eight Fe, and one Ga atom to form distorted GaHo3GaFe8 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with four FeHo2Ga3Fe7 cuboctahedra, faces with eight FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. In the third Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. In the fourth Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Ho, three Fe, and one Ga atom to form CHo2GaFe3 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second C site, C is bonded to two Ho, two Fe, and two Ga atoms to form CHo2Ga2Fe2 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the second Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the third Ga site, Ga is bonded to six equivalent Mg and six Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.00 Å. In the fourth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.04 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the seventh Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ga16Co3 by Materials Project

Gd4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with eight equivalent GdGa12 cuboctahedra, edges with two equivalent GaGd4Ga8 cuboctahedra, faces with two equivalent GaGd4Ga8 cuboctahedra, faces with five equivalent GdGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaGd4Ga8 cuboctahedra and faces with eight equivalent GdGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded to four equivalent Gd and eight Ga atoms to form distorted GaGd4Ga8 cuboctahedra that share corners with four equivalent GaGd4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent GdGa12 cuboctahedra, a faceface with one GaGd4Ga8 cuboctahedra, and faces with four equivalent GdGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.88 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. The Ga–Ga bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga16Co3 by Materials Project

Ho4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with two equivalent GaHo4Ga8 cuboctahedra, faces with two equivalent GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.42 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent HoGa12 cuboctahedra, a faceface with one GaHo4Ga8 cuboctahedra, and faces with four equivalent HoGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.87 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are one shorter (2.81 Å) and one longer (2.96 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12Ga9Ge11 by Materials Project

Er12Ga9Ge11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ga and four equivalent Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are two shorter (2.95 Å) and two longer (3.31 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.88–3.31 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to five Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.19 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to four Ga and six Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.07–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. Both Ga–Ga bond lengths are 2.78 Å. Both Ga–Ge bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two Ga, and two equivalent Ge atoms. The Ga–Ga bond length is 2.84 Å. Both Ga–Ge bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.81 Å. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.81 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ga atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two Ga, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗