Ta12MoO33 crystallizes in the monoclinic C2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(2), one O(3), one O(5), one O(8), and two equivalent O(12) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra,  a cornercorner with one Mo(1)O4 tetrahedra, and edges with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-31°. In the second Ta site, Ta(2) is bonded to one O(1), one O(11), one O(13), one O(4), and two equivalent O(15) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra,  a cornercorner with one Mo(1)O4 tetrahedra, and edges with two equivalent Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-30°. In the third Ta site, Ta(3) is bonded to one O(10), one O(14), one O(17), one O(9), and two equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(11), one O(12), one O(16), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-32°. In the fifth Ta site, Ta(5) is bonded to one O(15), one O(2), one O(4), one O(9), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-33°. In the sixth Ta site, Ta(6) is bonded to one O(14), one O(16), one O(5), and three equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. Mo(1) is bonded to two equivalent O(13) and two equivalent O(8) atoms to form MoO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(5) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Ta(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(4) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(2) and one Ta(5) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(1) and one Ta(6) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to three equivalent Ta(6) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Ta(3) and one Ta(5) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Ta(3) and one Ta(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Ta(2) and one Ta(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ta(4) and two equivalent Ta(1) atoms. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Ta(2) and one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Ta(3) and one Ta(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ta(5) and two equivalent Ta(2) atoms. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ta(4) and one Ta(6) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to two equivalent Ta(3) atoms.
Ta12MoO33 crystallizes in the monoclinic C2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(2), one O(3), one O(5), one O(8), and two equivalent O(12) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra,  a cornercorner with one Mo(1)O4 tetrahedra, and edges with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-31°. The Ta(1)-O(2) bond length is 1.86 Å. The Ta(1)-O(3) bond length is 2.25 Å. The Ta(1)-O(5) bond length is 1.85 Å. The Ta(1)-O(8) bond length is 2.18 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Ta(1)-O(12) bond length. In the second Ta site, Ta(2) is bonded to one O(1), one O(11), one O(13), one O(4), and two equivalent O(15) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra,  a cornercorner with one Mo(1)O4 tetrahedra, and edges with two equivalent Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-30°. The Ta(2)-O(1) bond length is 2.27 Å. The Ta(2)-O(11) bond length is 1.85 Å. The Ta(2)-O(13) bond length is 2.16 Å. The Ta(2)-O(4) bond length is 1.88 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Ta(2)-O(15) bond length. In the third Ta site, Ta(3) is bonded to one O(10), one O(14), one O(17), one O(9), and two equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Ta(3)-O(10) bond length is 2.04 Å. The Ta(3)-O(14) bond length is 2.02 Å. The Ta(3)-O(17) bond length is 1.92 Å. The Ta(3)-O(9) bond length is 2.11 Å. Both Ta(3)-O(6) bond lengths are 1.94 Å. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(11), one O(12), one O(16), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-32°. The Ta(4)-O(10) bond length is 1.84 Å. The Ta(4)-O(11) bond length is 2.05 Å. The Ta(4)-O(12) bond length is 2.31 Å. The Ta(4)-O(16) bond length is 1.93 Å. Both Ta(4)-O(3) bond lengths are 2.01 Å. In the fifth Ta site, Ta(5) is bonded to one O(15), one O(2), one O(4), one O(9), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-33°. The Ta(5)-O(15) bond length is 2.34 Å. The Ta(5)-O(2) bond length is 2.00 Å. The Ta(5)-O(4) bond length is 1.99 Å. The Ta(5)-O(9) bond length is 1.81 Å. Both Ta(5)-O(1) bond lengths are 2.01 Å. In the sixth Ta site, Ta(6) is bonded to one O(14), one O(16), one O(5), and three equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. The Ta(6)-O(14) bond length is 1.85 Å. The Ta(6)-O(16) bond length is 1.94 Å. The Ta(6)-O(5) bond length is 2.03 Å. There are two shorter (2.00 Å) and one longer (2.28 Å) Ta(6)-O(7) bond length. Mo(1) is bonded to two equivalent O(13) and two equivalent O(8) atoms to form MoO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Mo(1)-O(13) bond lengths are 1.80 Å. Both Mo(1)-O(8) bond lengths are 1.79 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(5) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Ta(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(4) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(2) and one Ta(5) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(1) and one Ta(6) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to three equivalent Ta(6) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Ta(3) and one Ta(5) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Ta(3) and one Ta(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Ta(2) and one Ta(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ta(4) and two equivalent Ta(1) atoms. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Ta(2) and one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Ta(3) and one Ta(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ta(5) and two equivalent Ta(2) atoms. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ta(4) and one Ta(6) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to two equivalent Ta(3) atoms.