Materials Data on TiVO3 by Materials Project
VTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ti–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent V2+ atoms.