Hg2Mo5O16 crystallizes in the monoclinic P2/c space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. Hg(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(1) and one Mo(3) atom. In the second O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(3) atoms. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Mo(3) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Hg(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one Mo(3) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Mo(2) and one Hg(1) atom. In the seventh O site, O(4) is bonded in a trigonal planar geometry to one Mo(1), one Mo(2), and one Hg(1) atom. In the eighth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(3) atom.
Hg2Mo5O16 crystallizes in the monoclinic P2/c space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Mo(1)-O(4) bond lengths are 2.02 Å. Both Mo(1)-O(5) bond lengths are 2.22 Å. Both Mo(1)-O(6) bond lengths are 1.75 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. The Mo(2)-O(1) bond length is 1.74 Å. The Mo(2)-O(3) bond length is 1.74 Å. The Mo(2)-O(4) bond length is 1.98 Å. The Mo(2)-O(5) bond length is 2.22 Å. The Mo(2)-O(7) bond length is 1.98 Å. The Mo(2)-O(8) bond length is 2.41 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Mo(3)-O(2) bond length is 1.73 Å. The Mo(3)-O(5) bond length is 1.91 Å. The Mo(3)-O(6) bond length is 2.61 Å. The Mo(3)-O(8) bond length is 1.75 Å. There is one shorter (1.99 Å) and one longer (2.30 Å) Mo(3)-O(7) bond length. Hg(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. The Hg(1)-O(1) bond length is 2.62 Å. The Hg(1)-O(3) bond length is 2.53 Å. The Hg(1)-O(4) bond length is 2.34 Å. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(1) and one Mo(3) atom. In the second O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(3) atoms. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Mo(3) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Hg(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one Mo(3) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Mo(2) and one Hg(1) atom. In the seventh O site, O(4) is bonded in a trigonal planar geometry to one Mo(1), one Mo(2), and one Hg(1) atom. In the eighth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(3) atom.