MoO3 crystallizes in the monoclinic Pc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 9-21°. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mo(2) and one O(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Mo(1) atoms.
MoO3 crystallizes in the monoclinic Pc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 9-21°. The Mo(1)-O(3) bond length is 1.97 Å. The Mo(1)-O(5) bond length is 2.29 Å. There is one shorter (1.88 Å) and one longer (2.04 Å) Mo(1)-O(2) bond length. There is one shorter (1.84 Å) and one longer (2.07 Å) Mo(1)-O(6) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. The Mo(2)-O(3) bond length is 1.85 Å. The Mo(2)-O(5) bond length is 2.05 Å. There is one shorter (1.82 Å) and one longer (2.01 Å) Mo(2)-O(1) bond length. There is one shorter (2.05 Å) and one longer (2.21 Å) Mo(2)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mo(2) and one O(5) atom. The O(4)-O(5) bond length is 1.50 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Mo(1) atoms.