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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgGa5 sheet oriented in the (0, 0, 1) direction. Mg is bonded to ten Ga atoms to form a mixture of distorted corner and face-sharing MgGa10 cuboctahedra. There are a spread of Mg–Ga bond distances ranging from 2.95–3.04 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Mg atom. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve equivalent GaMg2Ga10 cuboctahedra, and faces with twenty GaMg2Ga10 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Mg and ten Ga atoms to form distorted GaMg2Ga10 cuboctahedra that share corners with eighteen equivalent GaMg2Ga10 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with fourteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.96–2.99 Å. In the second Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with eighteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–3.06 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and six Ga atoms. There are two shorter (2.90 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share edges with six equivalent MgGa12 cuboctahedra, edges with twelve equivalent GaMg2Ga10 cuboctahedra, faces with two equivalent MgGa12 cuboctahedra, and faces with twelve equivalent GaMg2Ga10 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.08 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Mg and ten Ga atoms to form distorted GaMg2Ga10 cuboctahedra that share corners with eighteen equivalent GaMg2Ga10 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with six equivalent GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with eight equivalent GaMg2Ga10 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.93–3.06 Å. In the second Ga site, Ga is bonded in a distorted trigonal planar geometry to three equivalent Mg and six equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.95 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa6 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa6 cuboctahedra, and faces with thirteen GaGa12 cuboctahedra. There are three shorter (2.95 Å) and six longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, and faces with twenty GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa by Materials Project

MgGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to five equivalent Ga atoms to form a mixture of edge and corner-sharing MgGa5 trigonal bipyramids. There are two shorter (2.67 Å) and three longer (2.83 Å) Mg–Ga bond lengths. Ga is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing GaMg5 trigonal bipyramids.

36 MATERIALS SCIENCE↗