TiTa2O6 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with five equivalent Ta(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ta site, Ta(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms.
TiTa2O6 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Ti(1)-O(2) bond lengths are 2.10 Å. Both Ti(1)-O(3) bond lengths are 2.08 Å. Both Ti(1)-O(4) bond lengths are 2.09 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. Both Ti(2)-O(3) bond lengths are 2.03 Å. All Ti(2)-O(1) bond lengths are 2.10 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with five equivalent Ta(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Ta(1)-O(4) bond length is 2.02 Å. The Ta(1)-O(5) bond length is 2.08 Å. Both Ta(1)-O(1) bond lengths are 2.00 Å. Both Ta(1)-O(2) bond lengths are 2.05 Å. In the second Ta site, Ta(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Ta(2)-O(3) bond length is 1.95 Å. The Ta(2)-O(4) bond length is 2.00 Å. Both Ta(2)-O(1) bond lengths are 2.03 Å. There is one shorter (2.06 Å) and one longer (2.12 Å) Ta(2)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms.