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DOE OSTI2020

Materials Data on U3Ga5 by Materials Project

U3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of U–Ga bond distances ranging from 2.92–3.29 Å. In the second U site, U is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of U–Ga bond distances ranging from 2.98–3.17 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five U and four Ga atoms. There are two shorter (2.78 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six U and three Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six U and three Ga atoms.

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Materials Data on UGa by Materials Project

U(Ga) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are one shorter (2.54 Å) and two longer (2.74 Å) U–U bond lengths. There are a spread of U–Ga bond distances ranging from 3.04–3.19 Å. In the second U site, U is bonded to four U and four equivalent Ga atoms to form a mixture of corner and edge-sharing UU4Ga4 hexagonal bipyramids. Both U–U bond lengths are 2.72 Å. There are two shorter (3.04 Å) and two longer (3.05 Å) U–Ga bond lengths. In the third U site, U is bonded in a distorted q6 geometry to two equivalent U and eight Ga atoms. There are six shorter (3.03 Å) and two longer (3.04 Å) U–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.

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Materials Data on SmGa2Co by Materials Project

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

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Materials Data on TiGa5Ni by Materials Project

TiNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ga atoms to form distorted TiGa12 cuboctahedra that share corners with four equivalent TiGa12 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.93 Å) Ti–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Ti and eight Ga atoms to form GaTi4Ga8 cuboctahedra that share corners with four equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra.

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Materials Data on TmGa5Co by Materials Project

TmCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with four equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with four equivalent GaTm4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (2.98 Å) Tm–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with four equivalent GaTm4Ga8 cuboctahedra.

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Materials Data on ScGa5Co by Materials Project

ScCoGa5 crystallizes in the tetragonal P4/mmm 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, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.94 Å. In the third Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

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Materials Data on CeGa2Ni by Materials Project

CeNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Ce–Ni bond lengths are 3.16 Å. There are a spread of Ce–Ga bond distances ranging from 3.17–3.31 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Ce, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.37–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.51 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms.

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Materials Data on NpGa5Ni by Materials Project

NpNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Np–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.

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Materials Data on Sm2Ga2Fe15C by Materials Project

Sm2Fe15Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.38 Å. The Sm–Ga bond length is 3.06 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.59 Å. The Fe–Ga bond length is 2.64 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with seventeen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. The Fe–Ga bond length is 2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Ga, and one C atom. There are two shorter (2.46 Å) and two longer (2.49 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with sixteen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3GaFe8 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3GaFe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with twelve FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm3GaFe8 cuboctahedra, and faces with twelve FeSm3GaFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with six FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.59 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with eight FeSm3GaFe8 cuboctahedra.

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Materials Data on Er3Ga2 by Materials Project

Er3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.88–3.64 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.98–3.52 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Er atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Er and one Ga atom. The Ga–Ga bond length is 2.75 Å.

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Materials Data on Sm2Ga2Fe12Co3C by Materials Project

Sm2Fe12Co3Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to ten Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 2.98–3.26 Å. The Sm–Ga bond length is 3.07 Å. The Sm–C bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, one Ga, and one C atom. There are two shorter (2.53 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, two Co, and one Ga atom to form distorted FeSm3GaFe6Co2 cuboctahedra that share a cornercorner with one CoGa2Fe8 cuboctahedra, corners with seven equivalent FeSm3GaFe6Co2 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with three equivalent FeSm3GaFe6Co2 cuboctahedra, a faceface with one CoGa2Fe8 cuboctahedra, faces with four equivalent FeSm3GaFe6Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. Both Fe–Co bond lengths are 2.46 Å. The Fe–Ga bond length is 2.62 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Co bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, two Co, and two equivalent Ga atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. There are one shorter (2.81 Å) and one longer (2.84 Å) Fe–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to eight Fe and two equivalent Ga atoms to form distorted CoGa2Fe8 cuboctahedra that share corners with four equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra. Both Co–Ga bond lengths are 2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Fe and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.60 Å. Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra.

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Materials Data on ZrGa3 by Materials Project

ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with eight equivalent ZrGa12 cuboctahedra, edges with four equivalent ZrGa12 cuboctahedra, edges with sixteen GaZr4Ga8 cuboctahedra, faces with five equivalent ZrGa12 cuboctahedra, and faces with eight GaZr4Ga8 cuboctahedra. There are a spread of Zr–Ga bond distances ranging from 2.83–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Ga atoms. There are four shorter (2.97 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å.

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Materials Data on Y3Ga2 by Materials Project

Y3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.92–3.71 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to five Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.99–3.56 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.98–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Y atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Y atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Y and one Ga atom. The Ga–Ga bond length is 2.80 Å.

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Materials Data on Sm2Mn2Ga2Fe13C by Materials Project

Sm2Mn2Fe13Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. The Sm–Ga bond length is 3.05 Å. The Sm–C bond length is 2.55 Å. Mn is bonded in a distorted q6 geometry to eight Fe and two equivalent Ga atoms. There are a spread of Mn–Fe bond distances ranging from 2.44–2.48 Å. Both Mn–Ga bond lengths are 2.60 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, one Ga, and one C atom. There are two shorter (2.52 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Ga atom to form distorted FeSm3MnGaFe7 cuboctahedra that share corners with eight FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3MnGaFe7 cuboctahedra, faces with five FeSm3MnGaFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. The Fe–Ga bond length is 2.63 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Ga bond lengths are 2.77 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Ga atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3MnGaFe7 cuboctahedra, and faces with four equivalent FeSm3MnGaFe7 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 2-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Ga2Fe8 cuboctahedra and faces with four equivalent FeSm3MnGaFe7 cuboctahedra.

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Materials Data on Sm2Ga3Cu by Materials Project

Sm2CuGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Cu and ten Ga atoms to form a mixture of face and edge-sharing SmGa10Cu2 cuboctahedra. Both Sm–Cu bond lengths are 3.13 Å. There are a spread of Sm–Ga bond distances ranging from 3.16–3.23 Å. In the second Sm site, Sm is bonded to four equivalent Cu and eight Ga atoms to form a mixture of face and edge-sharing SmGa8Cu4 cuboctahedra. All Sm–Cu bond lengths are 3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.10–3.19 Å. Cu is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, one Cu, and two equivalent Ga atoms.

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Materials Data on Dy3Ga2 by Materials Project

Dy3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.92–3.71 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.53 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.97–3.32 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Dy atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Dy atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Dy and one Ga atom. The Ga–Ga bond length is 2.80 Å.

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Materials Data on MgGa2 by Materials Project

MgGa2 is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.82–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Ga–Ga bond lengths.

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Materials Data on Ho3Ga2 by Materials Project

Ho3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.90–3.68 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.51 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Ho atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Ho and one Ga atom. The Ga–Ga bond length is 2.78 Å.

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