Mo3H crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to eight equivalent Mo(1) and four equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoMo8H4 cuboctahedra. H(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms.
Mo3H crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. All Mo(1)-Mo(1) bond lengths are 2.51 Å. All Mo(1)-Mo(2) bond lengths are 2.82 Å. In the second Mo site, Mo(2) is bonded to eight equivalent Mo(1) and four equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoMo8H4 cuboctahedra. All Mo(2)-H(1) bond lengths are 2.51 Å. H(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms.