TiNbO4 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Nb site, Nb(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third Nb site, Nb(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom.
TiNbO4 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. The Ti(1)-O(3) bond length is 2.06 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(6) bond length is 1.97 Å. The Ti(1)-O(8) bond length is 2.04 Å. Both Ti(1)-O(1) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The Ti(2)-O(4) bond length is 2.02 Å. The Ti(2)-O(8) bond length is 2.05 Å. Both Ti(2)-O(2) bond lengths are 2.03 Å. Both Ti(2)-O(9) bond lengths are 1.97 Å. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. The Ti(3)-O(4) bond length is 1.93 Å. The Ti(3)-O(5) bond length is 2.00 Å. The Ti(3)-O(6) bond length is 2.00 Å. The Ti(3)-O(7) bond length is 2.06 Å. Both Ti(3)-O(9) bond lengths are 2.04 Å. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Nb(1)-O(3) bond length is 2.04 Å. The Nb(1)-O(7) bond length is 2.05 Å. Both Nb(1)-O(1) bond lengths are 2.09 Å. Both Nb(1)-O(9) bond lengths are 2.05 Å. In the second Nb site, Nb(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Nb(2)-O(3) bond length is 2.04 Å. The Nb(2)-O(5) bond length is 2.08 Å. The Nb(2)-O(7) bond length is 2.02 Å. The Nb(2)-O(8) bond length is 1.99 Å. Both Nb(2)-O(2) bond lengths are 2.06 Å. In the third Nb site, Nb(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. The Nb(3)-O(5) bond length is 2.06 Å. The Nb(3)-O(6) bond length is 2.06 Å. Both Nb(3)-O(1) bond lengths are 2.03 Å. Both Nb(3)-O(2) bond lengths are 2.06 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom.