Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Cu(1) atom.
Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. Both Ti(1)-O(2) bond lengths are 1.99 Å. There are two shorter (1.99 Å) and two longer (2.00 Å) Ti(1)-O(1) bond lengths. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb(1)-O(2) bond lengths are 2.01 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(2) bond lengths are 1.93 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Cu(1) atom.