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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 crystallizes in the orthorhombic Pmm2 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 2.91–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Ga atoms. All Mg–Ga bond lengths are 2.94 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 crystallizes in the orthorhombic Imm2 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 2.88–3.14 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Ga atoms. There are four shorter (2.88 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ga atoms to form MgGa12 cuboctahedra that share corners with twelve equivalent MgGa12 cuboctahedra, edges with twenty-four equivalent GaMg4Ga8 cuboctahedra, faces with six equivalent MgGa12 cuboctahedra, and faces with twelve equivalent GaMg4Ga8 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with twelve equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with sixteen equivalent GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with fourteen equivalent GaMg4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with twenty-four GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with eight equivalent GaMg4Ga4 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with six equivalent GaMg4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.05 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form GaMg4Ga8 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with twenty GaMg4Ga8 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, faces with four equivalent GaMg4Ga8 cuboctahedra, and faces with six equivalent MgGa12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent Mg and four equivalent Ga atoms to form distorted GaMg4Ga4 cuboctahedra that share corners with eight equivalent MgGa12 cuboctahedra, corners with sixteen GaMg4Ga8 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with sixteen GaMg4Ga8 cuboctahedra, and faces with six equivalent GaMg4Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 GaMg4Ga8 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight equivalent MgGa12 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the second Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the third Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgGa2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Ga atoms to form distorted MgGa3 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with six equivalent GaGa12 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.97 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa3 cuboctahedra, and faces with thirteen GaMg3Ga3 cuboctahedra. There are three shorter (3.06 Å) and six longer (3.07 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ga by Materials Project

Mg2Ga is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Ga sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Ga atoms to form a mixture of distorted corner and face-sharing MgGa3 cuboctahedra. All Mg–Ga bond lengths are 3.02 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗