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DOE OSTI2020

Materials Data on Er4Ga12Ni by Materials Project

Er4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Er–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Ni–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Er, one Ni, and four equivalent Ga atoms.

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Materials Data on Tb4Ga12Fe by Materials Project

Tb4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, edges with twelve equivalent GaTb4Ga8 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, faces with six equivalent GaTb4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Tb–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. All Fe–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first 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 FeGa6 octahedra, edges with eight equivalent TbGa12 cuboctahedra, edges with eight equivalent GaTb4Ga8 cuboctahedra, faces with four equivalent TbGa12 cuboctahedra, and faces with six equivalent GaTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.

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Materials Data on Mg2Ga by Materials Project

Mg2Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and three Ga atoms to form distorted MgMg7Ga3 cuboctahedra that share corners with fourteen MgMg7Ga3 cuboctahedra, an edgeedge with one MgMg7Ga5 cuboctahedra, and faces with ten MgMg7Ga3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are two shorter (2.98 Å) and one longer (3.03 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg7Ga5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Ga bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ga atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.87–3.14 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with eight MgMg7Ga3 cuboctahedra, edges with four equivalent MgMg7Ga5 cuboctahedra, and faces with eleven MgMg7Ga3 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (3.05 Å) and two longer (3.14 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Mg atoms.

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Materials Data on PrGa6 by Materials Project

PrGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Pr is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.30 Å) Pr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.50 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Pr and three Ga atoms. The Ga–Ga bond length is 2.50 Å.

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Materials Data on EuGa by Materials Project

EuGa crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to eight Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.62 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.19–3.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Eu and two equivalent Ga atoms.

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Materials Data on Sm2Ga2Fe15C2 by Materials Project

Sm2Fe15Ga2C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.44 Å. Both Sm–C bond lengths are 2.52 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.49 Å. Both Sm–C bond lengths are 2.55 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.79 Å. Both Fe–Ga bond lengths are 2.68 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 2.57–2.77 Å. In the third 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 2.45–2.61 Å. The Fe–C bond length is 1.85 Å. In the fourth 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 2.48–2.55 Å. The Fe–C bond length is 1.84 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 eight FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with three FeSm2GaFe9 cuboctahedra, edges with two equivalent CSm2GaFe3 octahedra, and faces with nine FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. The Fe–Ga bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2GaFe9 cuboctahedra, edges with two FeSm3Ga2Fe7 cuboctahedra, faces with ten FeSm2GaFe9 cuboctahedra, and faces with four equivalent CSm2GaFe3 octahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.51 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Fe–Ga bond lengths are 2.59 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. C is bonded to two Sm, three Fe, and one Ga atom to form CSm2GaFe3 octahedra that share corners with ten FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with two equivalent FeSm2GaFe9 cuboctahedra, and faces with six FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–64°.

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Materials Data on SmGa3Ni by Materials Project

SmNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Sm–Ni bond lengths are 3.35 Å. There are eight shorter (3.15 Å) and four longer (3.35 Å) Sm–Ga bond lengths. Ni is bonded to four equivalent Sm and eight Ga atoms to form distorted NiSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Ni4 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.90 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Ni, and three Ga atoms. All Ga–Ga bond lengths are 2.49 Å. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Ni, and four equivalent Ga atoms to form GaSm4Ga4Ni4 cuboctahedra that share corners with four equivalent NiSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Ni4 cuboctahedra, edges with two equivalent NiSm4Ga8 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra.

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Materials Data on Mg2MnGa3 by Materials Project

Mg2MnGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, three equivalent Mn, and nine Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. There are one shorter (3.09 Å) and two longer (3.15 Å) Mg–Mn bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.89–3.16 Å. Mn is bonded to six equivalent Mg and six Ga atoms to form distorted MnMg6Ga6 cuboctahedra that share corners with four equivalent GaMg6Mn2Ga4 cuboctahedra, corners with six equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent MnMg6Ga6 cuboctahedra, and faces with six equivalent GaMg6Mn2Ga4 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Mg, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.86 Å. In the second Ga site, Ga is bonded to six equivalent Mg, two equivalent Mn, and four equivalent Ga atoms to form distorted GaMg6Mn2Ga4 cuboctahedra that share corners with four equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent GaMg6Mn2Ga4 cuboctahedra, faces with two equivalent GaMg6Mn2Ga4 cuboctahedra, and faces with six equivalent MnMg6Ga6 cuboctahedra.

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Materials Data on SmGa3Cu by Materials Project

SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.

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Materials Data on Dy4Ga12Pd by Materials Project

Dy4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Dy–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pd, and four equivalent Ga atoms.

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Materials Data on TbGa6 by Materials Project

TbGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing TbGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.25 Å) Tb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb and five Ga atoms. There are one shorter (2.43 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Tb and three Ga atoms. The Ga–Ga bond length is 2.50 Å.

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Materials Data on UGa5Pt by Materials Project

UPtGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.08 Å) U–Ga bond lengths. Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight equivalent Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Pt, and two equivalent Ga atoms.

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Materials Data on CeGa3Ni by Materials Project

CeNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Ce–Ni bond lengths are 3.32 Å. There are eight shorter (3.20 Å) and four longer (3.32 Å) Ce–Ga bond lengths. Ni is bonded to four equivalent Ce and eight Ga atoms to form distorted NiCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Ni4 cuboctahedra, faces with four equivalent NiCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ni4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.95 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ni, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms to form GaCe4Ga4Ni4 cuboctahedra that share corners with four equivalent NiCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Ni4 cuboctahedra, edges with two equivalent NiCe4Ga8 cuboctahedra, faces with four equivalent NiCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ni4 cuboctahedra.

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Materials Data on LuGa2Ni3 by Materials Project

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

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Materials Data on LaGa3Pt by Materials Project

LaPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All La–Pt bond lengths are 3.44 Å. There are eight shorter (3.33 Å) and four longer (3.44 Å) La–Ga bond lengths. Pt is bonded to four equivalent La and eight Ga atoms to form distorted PtLa4Ga8 tetrahedra that share corners with four equivalent GaLa4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtLa4Ga8 tetrahedra, edges with two equivalent GaLa4Ga4Pt4 cuboctahedra, faces with four equivalent GaLa4Ga4Pt4 cuboctahedra, and faces with four equivalent PtLa4Ga8 tetrahedra. There are four shorter (2.59 Å) and four longer (3.08 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Pt, and three Ga atoms. There are one shorter (2.53 Å) and two longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent La, four equivalent Pt, and four equivalent Ga atoms to form GaLa4Ga4Pt4 cuboctahedra that share corners with twelve equivalent GaLa4Ga4Pt4 cuboctahedra, corners with four equivalent PtLa4Ga8 tetrahedra, edges with two equivalent PtLa4Ga8 tetrahedra, faces with four equivalent GaLa4Ga4Pt4 cuboctahedra, and faces with four equivalent PtLa4Ga8 tetrahedra.

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Materials Data on NdGa3Ni by Materials Project

NdNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Nd–Ni bond lengths are 3.38 Å. There are eight shorter (3.20 Å) and four longer (3.38 Å) Nd–Ga bond lengths. Ni is bonded to four equivalent Nd and eight Ga atoms to form distorted NiNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Ni4 cuboctahedra, faces with four equivalent NiNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.94 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.54 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms to form GaNd4Ga4Ni4 cuboctahedra that share corners with four equivalent NiNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Ni4 cuboctahedra, edges with two equivalent NiNd4Ga8 cuboctahedra, faces with four equivalent NiNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Ni4 cuboctahedra.

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Materials Data on UGa3Ni by Materials Project

UNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All U–Ni bond lengths are 3.27 Å. There are a spread of U–Ga bond distances ranging from 3.07–3.31 Å. Ni is bonded in a 5-coordinate geometry to four equivalent U and five Ga atoms. There are one shorter (2.29 Å) and four longer (2.38 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent U, one Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent U, two equivalent Ni, and two equivalent Ga atoms.

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DOE OSTI2020

Materials Data on Mn6GaGe by Materials Project

Mn6GaGe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.60 Å. Both Mn–Ge bond lengths are 2.59 Å. In the third Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.47–2.70 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. In the fifth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.70 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. Both Mn–Ge bond lengths are 2.61 Å. In the sixth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra. Ge is bonded to twelve Mn atoms to form GeMn12 cuboctahedra that share corners with six equivalent GeMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗