Materials Data on Re3Sn by Materials Project

Abstract

Re3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.81–2.90 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the second Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. Both Re–Re bond lengths are 2.81 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the third Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are one shorter (2.82 Å) and one longer (2.90 Å) Re–Re bond lengths. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. Sn is bonded to twelve Re atoms to form SnRe12 cuboctahedra that share corners with six equivalent SnRe12 cuboctahedra, corners with twelve ReRe8Sn4 cuboctahedra, edges with eighteen ReRe8Sn4 cuboctahedra, faces with eight equivalent SnRe12 cuboctahedra, and faces with twelve ReRe8Sn4 cuboctahedra.