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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Al(SiO4)3 by Materials Project

Mg3Al(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Mg3Al(SiO4)3 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three Mg and one Al atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Al bond lengths are 3.09 Å. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with twelve equivalent AlMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Al4 cuboctahedra, faces with six equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with four equivalent MgMg8Al4 cuboctahedra, corners with eight equivalent AlMg12 cuboctahedra, edges with twenty-four MgMg8Al4 cuboctahedra, faces with six equivalent AlMg12 cuboctahedra, and faces with twelve MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Al bond lengths are 3.10 Å. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with eight equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Mg–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen equivalent MgMg8Al4 cuboctahedra, edges with six equivalent AlMg12 cuboctahedra, edges with twelve equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Al4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eighteen equivalent MgMg8Al4 cuboctahedra, faces with eight equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗