Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third Ti site, Ti(3) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one Nb(1) 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(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Nb(1) 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(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(1) atom.
Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. The Ti(1)-O(2) bond length is 2.07 Å. The Ti(1)-O(4) bond length is 1.99 Å. The Ti(1)-O(5) bond length is 1.99 Å. The Ti(1)-O(6) bond length is 2.01 Å. The Ti(1)-O(7) bond length is 1.97 Å. The Ti(1)-O(8) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. Both Ti(2)-O(3) bond lengths are 1.97 Å. Both Ti(2)-O(4) bond lengths are 1.99 Å. Both Ti(2)-O(7) bond lengths are 2.03 Å. In the third Ti site, Ti(3) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Ti(3)-O(6) bond length is 2.05 Å. The Ti(3)-O(8) bond length is 2.01 Å. Both Ti(3)-O(1) bond lengths are 2.03 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Ti(3)-O(2) bond length. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Both Ti(4)-O(3) bond lengths are 1.99 Å. Both Ti(4)-O(4) bond lengths are 1.99 Å. Both Ti(4)-O(5) bond lengths are 2.03 Å. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Nb(1)-O(1) bond length is 2.02 Å. The Nb(1)-O(3) bond length is 2.06 Å. The Nb(1)-O(5) bond length is 2.01 Å. The Nb(1)-O(6) bond length is 2.00 Å. The Nb(1)-O(7) bond length is 2.03 Å. The Nb(1)-O(8) bond length is 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one Nb(1) 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(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Nb(1) 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(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(1) atom.