MoP4 is Hausmannite-like structured and crystallizes in the monoclinic C2/c space group. Mo(1) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form MoP6 octahedra that share corners with six equivalent P(2)Mo2P2 tetrahedra, corners with eight equivalent P(1)MoP3 trigonal pyramids, and edges with two equivalent Mo(1)P6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Mo(1), one P(2), and two equivalent P(1) atoms to form distorted PMoP3 trigonal pyramids that share corners with four equivalent Mo(1)P6 octahedra, corners with seven equivalent P(2)Mo2P2 tetrahedra, and corners with three equivalent P(1)MoP3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-68°. In the second P site, P(2) is bonded to two equivalent Mo(1), one P(1), and one P(2) atom to form PMo2P2 tetrahedra that share corners with three equivalent Mo(1)P6 octahedra, corners with four equivalent P(2)Mo2P2 tetrahedra, corners with seven equivalent P(1)MoP3 trigonal pyramids, and  an edgeedge with one P(2)Mo2P2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°.
MoP4 is Hausmannite-like structured and crystallizes in the monoclinic C2/c space group. Mo(1) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form MoP6 octahedra that share corners with six equivalent P(2)Mo2P2 tetrahedra, corners with eight equivalent P(1)MoP3 trigonal pyramids, and edges with two equivalent Mo(1)P6 octahedra. Both Mo(1)-P(1) bond lengths are 2.46 Å. There are two shorter (2.39 Å) and two longer (2.48 Å) Mo(1)-P(2) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Mo(1), one P(2), and two equivalent P(1) atoms to form distorted PMoP3 trigonal pyramids that share corners with four equivalent Mo(1)P6 octahedra, corners with seven equivalent P(2)Mo2P2 tetrahedra, and corners with three equivalent P(1)MoP3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-68°. The P(1)-P(2) bond length is 2.23 Å. Both P(1)-P(1) bond lengths are 2.21 Å. In the second P site, P(2) is bonded to two equivalent Mo(1), one P(1), and one P(2) atom to form PMo2P2 tetrahedra that share corners with three equivalent Mo(1)P6 octahedra, corners with four equivalent P(2)Mo2P2 tetrahedra, corners with seven equivalent P(1)MoP3 trigonal pyramids, and  an edgeedge with one P(2)Mo2P2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. The P(2)-P(2) bond length is 2.19 Å.