Mo4O5 crystallizes in the tetragonal I4_1md space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(5) atoms. In the second Mo site, Mo(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. In the third Mo site, Mo(3) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing MoO5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(4) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mo(2), one Mo(4), and two equivalent Mo(3) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(3) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms.
Mo4O5 crystallizes in the tetragonal I4_1md space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(5) atoms. The Mo(1)-O(1) bond length is 2.17 Å. The Mo(1)-O(4) bond length is 2.10 Å. Both Mo(1)-O(5) bond lengths are 2.19 Å. In the second Mo site, Mo(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. The Mo(2)-O(2) bond length is 2.00 Å. The Mo(2)-O(3) bond length is 2.15 Å. Both Mo(2)-O(5) bond lengths are 2.20 Å. In the third Mo site, Mo(3) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO5 square pyramids. The Mo(3)-O(1) bond length is 2.14 Å. Both Mo(3)-O(3) bond lengths are 2.16 Å. Both Mo(3)-O(4) bond lengths are 2.05 Å. In the fourth Mo site, Mo(4) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing MoO5 square pyramids. The Mo(4)-O(3) bond length is 2.18 Å. Both Mo(4)-O(1) bond lengths are 2.15 Å. Both Mo(4)-O(2) bond lengths are 2.08 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(4) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mo(2), one Mo(4), and two equivalent Mo(3) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(3) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms.