Materials Data on TiNb3O6 by Materials Project
TiNb3O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO5 square pyramids and edges with six equivalent NbO5 square pyramids. There are three shorter (1.89 Å) and three longer (2.14 Å) Ti–O bond lengths. Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with six equivalent NbO5 square pyramids, edges with two equivalent TiO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.07–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three equivalent Nb+2.67+ atoms.