DOE OSTI2020
MoSn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to twelve Sn atoms to form MoSn12 cuboctahedra that share corners with four equivalent MoSn12 cuboctahedra, corners with eight equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen equivalent SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.18 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Mo and eight Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with twelve equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Mo and eight equivalent Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with four equivalent SnSn8Mo4 cuboctahedra, corners with eight equivalent MoSn12 cuboctahedra, edges with twenty-four SnSn8Mo4 cuboctahedra, faces with six equivalent MoSn12 cuboctahedra, and faces with twelve SnSn8Mo4 cuboctahedra.