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DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, corners with fourteen equivalent YY8Sn4 cuboctahedra, edges with six equivalent SnY12 cuboctahedra, edges with twelve equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with sixteen equivalent YY8Sn4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.35–3.53 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Y–Sn bond lengths. Sn is bonded to twelve equivalent Y atoms to form SnY12 cuboctahedra that share corners with six equivalent SnY12 cuboctahedra, corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eighteen equivalent YY8Sn4 cuboctahedra, faces with eight equivalent SnY12 cuboctahedra, and faces with twelve equivalent YY8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eight equivalent YY8Sn4 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with ten equivalent YY8Sn4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.52 Å) Y–Y bond lengths. All Y–Sn bond lengths are 3.52 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Sn atoms. All Y–Sn bond lengths are 3.31 Å. Sn is bonded to twelve Y atoms to form SnY12 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, edges with sixteen equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with eight equivalent YY8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight equivalent Y and six equivalent Sn atoms. All Y–Y bond lengths are 3.33 Å. All Y–Sn bond lengths are 3.85 Å. In the second Y site, Y is bonded to four equivalent Y and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing YY4Sn4 tetrahedra. All Y–Sn bond lengths are 3.33 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Y atoms.

36 MATERIALS SCIENCE↗