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DOE OSTI2020

Materials Data on Ga3Sn by Materials Project

Ga3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent Sn atoms to form distorted GaGa8Sn4 cuboctahedra that share corners with twelve equivalent GaGa8Sn4 cuboctahedra, edges with eight equivalent SnGa12 cuboctahedra, edges with sixteen equivalent GaGa8Sn4 cuboctahedra, faces with four equivalent SnGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Sn4 cuboctahedra. All Ga–Ga bond lengths are 3.12 Å. All Ga–Sn bond lengths are 3.12 Å. Sn is bonded to twelve equivalent Ga atoms to form SnGa12 cuboctahedra that share corners with twelve equivalent SnGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Sn4 cuboctahedra, faces with six equivalent SnGa12 cuboctahedra, and faces with twelve equivalent GaGa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ga3Sn by Materials Project

Ga3Sn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Ga–Ga bond lengths are 3.08 Å. All Ga–Sn bond lengths are 3.08 Å. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Sn atoms to form GaGa8Sn4 cuboctahedra that share corners with four equivalent GaGa8Sn4 cuboctahedra, corners with eight equivalent SnGa12 cuboctahedra, edges with eight equivalent GaGa8Sn4 cuboctahedra, faces with four equivalent GaGa8Sn4 cuboctahedra, and faces with six equivalent SnGa12 cuboctahedra. All Ga–Sn bond lengths are 3.29 Å. Sn is bonded to twelve Ga atoms to form distorted SnGa12 cuboctahedra that share corners with four equivalent SnGa12 cuboctahedra, corners with eight equivalent GaGa8Sn4 cuboctahedra, edges with eight equivalent SnGa12 cuboctahedra, faces with four equivalent SnGa12 cuboctahedra, and faces with six equivalent GaGa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ga3Sn by Materials Project

Ga3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Ga–Ga bond lengths are 3.05 Å. All Ga–Sn bond lengths are 3.05 Å. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗