Materials Data on MgSn by Materials Project

Abstract

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with fourteen SnMg6 cuboctahedra, corners with eighteen MgSn8 cuboctahedra, edges with five MgSn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with eight MgSn8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.26–3.32 Å. In the third Mg site, Mg is bonded to two equivalent Mg and six Sn atoms to form distorted MgMg2Sn6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three SnMg6 cuboctahedra, edges with seven MgSn8 cuboctahedra, and faces with six MgSn8 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent MgMg2Sn6 cuboctahedra, corners with fourteen SnMg8 cuboctahedra, edges with six equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with two equivalent MgMg2Sn6 cuboctahedra, edges with nine SnMg8 cuboctahedra, and faces with four SnMg8 cuboctahedra. In the third Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with eight MgMg4Sn8 cuboctahedra, corners with eight SnMg8 cuboctahedra, edges with two MgMg4Sn8 cuboctahedra, edges with ten SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra.