MoH4O5 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(8) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(4) and one O(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a linear geometry to one O(10) and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Mo(1), one H(2), one H(3), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(2), one H(6), and one H(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(2) and one H(8) atom.
MoH4O5 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms. The Mo(1)-O(1) bond length is 2.14 Å. The Mo(1)-O(2) bond length is 1.82 Å. The Mo(1)-O(7) bond length is 1.75 Å. The Mo(1)-O(8) bond length is 2.24 Å. There is one shorter (1.78 Å) and one longer (2.29 Å) Mo(1)-O(5) bond length. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Mo(2)-O(1) bond length is 1.80 Å. The Mo(2)-O(10) bond length is 1.85 Å. The Mo(2)-O(2) bond length is 2.10 Å. The Mo(2)-O(9) bond length is 2.07 Å. There is one shorter (1.76 Å) and one longer (2.30 Å) Mo(2)-O(6) bond length. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.97 Å. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(8) atom. The H(2)-O(3) bond length is 1.42 Å. The H(2)-O(8) bond length is 1.06 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. The H(3)-O(3) bond length is 1.00 Å. The H(3)-O(8) bond length is 1.64 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. The H(4)-O(4) bond length is 0.97 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. The H(5)-O(4) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(4) and one O(9) atom. The H(6)-O(4) bond length is 1.57 Å. The H(6)-O(9) bond length is 1.02 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. The H(7)-O(8) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a linear geometry to one O(10) and one O(9) atom. The H(8)-O(10) bond length is 1.02 Å. The H(8)-O(9) bond length is 1.57 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Mo(1), one H(2), one H(3), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(2), one H(6), and one H(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(2) and one H(8) atom.