Mo3I is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to four equivalent Mo(2) and four equivalent I(1) atoms to form a mixture of distorted corner, edge, and face-sharing MoMo4I4 tetrahedra. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to eight equivalent Mo(1) and six equivalent I(1) atoms. I(1) is bonded in a distorted body-centered cubic geometry to six equivalent Mo(2) and eight equivalent Mo(1) atoms.
Mo3I is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to four equivalent Mo(2) and four equivalent I(1) atoms to form a mixture of distorted corner, edge, and face-sharing MoMo4I4 tetrahedra. All Mo(1)-Mo(2) bond lengths are 2.83 Å. All Mo(1)-I(1) bond lengths are 2.83 Å. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to eight equivalent Mo(1) and six equivalent I(1) atoms. All Mo(2)-I(1) bond lengths are 3.27 Å. I(1) is bonded in a distorted body-centered cubic geometry to six equivalent Mo(2) and eight equivalent Mo(1) atoms.