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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.13 Å. All Mg–Ga bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg10Ga2 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Ga bond lengths are 3.13 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ga atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Ga bond length is 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg9Ga3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. All Mg–Ga bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve MgMg10Ga2 cuboctahedra, and faces with twenty MgMg10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgMg9Ga3 cuboctahedra, and faces with nineteen MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Ga3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. Both Mg–Ga bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with nine equivalent MgMg9Ga3 cuboctahedra, corners with nine equivalent GaMg12 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with seventeen MgMg10Ga2 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve equivalent MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗