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Mo3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Sn atoms. Both Mo–Mo bond lengths are 2.56 Å. All Mo–Sn bond lengths are 2.87 Å. Sn is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing SnMo12 cuboctahedra.
Mo3Sn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to six Mo and two equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.89 Å) Mo–Mo bond lengths. Both Mo–Sn bond lengths are 2.86 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo atoms. All Mo–Mo bond lengths are 2.89 Å. Sn is bonded in a 8-coordinate geometry to four equivalent Mo atoms.