MoO3 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. In the third Mo site, Mo(3) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. 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 bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(3) and one Mo(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(4) atom.
MoO3 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. The Mo(1)-O(10) bond length is 2.21 Å. The Mo(1)-O(12) bond length is 1.78 Å. The Mo(1)-O(3) bond length is 1.77 Å. The Mo(1)-O(4) bond length is 2.01 Å. The Mo(1)-O(7) bond length is 2.19 Å. The Mo(1)-O(8) bond length is 1.85 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. The Mo(2)-O(11) bond length is 2.18 Å. The Mo(2)-O(3) bond length is 2.21 Å. The Mo(2)-O(4) bond length is 1.86 Å. The Mo(2)-O(7) bond length is 1.78 Å. The Mo(2)-O(8) bond length is 2.02 Å. The Mo(2)-O(9) bond length is 1.77 Å. In the third Mo site, Mo(3) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. The Mo(3)-O(1) bond length is 2.03 Å. The Mo(3)-O(11) bond length is 1.78 Å. The Mo(3)-O(2) bond length is 1.78 Å. The Mo(3)-O(5) bond length is 1.83 Å. The Mo(3)-O(6) bond length is 2.19 Å. The Mo(3)-O(9) bond length is 2.21 Å. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. The Mo(4)-O(1) bond length is 1.85 Å. The Mo(4)-O(10) bond length is 1.77 Å. The Mo(4)-O(12) bond length is 2.18 Å. The Mo(4)-O(2) bond length is 2.20 Å. The Mo(4)-O(5) bond length is 2.03 Å. The Mo(4)-O(6) bond length is 1.78 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. 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 bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(3) and one Mo(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(4) atom.