Mo3P crystallizes in the tetragonal I-4 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent P(1) atoms. In the second Mo site, Mo(3) is bonded in a 2-coordinate geometry to two equivalent P(1) atoms. In the third Mo site, Mo(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. P(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent Mo(3), and four equivalent Mo(2) atoms.
Mo3P crystallizes in the tetragonal I-4 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent P(1) atoms. The Mo(1)-Mo(1) bond length is 2.57 Å. Both Mo(1)-P(1) bond lengths are 2.52 Å. In the second Mo site, Mo(3) is bonded in a 2-coordinate geometry to two equivalent P(1) atoms. There is one shorter (2.45 Å) and one longer (2.46 Å) Mo(3)-P(1) bond length. In the third Mo site, Mo(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There is one shorter (2.49 Å) and three longer (2.51 Å) Mo(2)-P(1) bond lengths. P(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent Mo(3), and four equivalent Mo(2) atoms.