Mo3Sn crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), and two equivalent Sn(1) atoms. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms.
Mo3Sn crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), and two equivalent Sn(1) atoms. Both Mo(1)-Mo(2) bond lengths are 2.68 Å. All Mo(1)-Mo(1) bond lengths are 2.89 Å. Both Mo(1)-Sn(1) bond lengths are 2.86 Å. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. All Mo(2)-Mo(2) bond lengths are 2.89 Å. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms.