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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn 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 Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with twelve equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Sn4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Sn bond lengths are 3.18 Å. Sn is bonded to twelve equivalent Mg atoms to form SnMg12 cuboctahedra that share corners with twelve equivalent SnMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Sn4 cuboctahedra, faces with six equivalent SnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SnMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.16 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn is Uranium Silicide-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 in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Sn atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Sn bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with twelve equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with ten equivalent MgMg8Sn4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Sn bond lengths are 3.22 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with eight equivalent MgMg8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn 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 3.12 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Sn4 tetrahedra. All Mg–Sn bond lengths are 3.12 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sn atoms. There are one shorter (3.13 Å) and two longer (3.21 Å) Mg–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗