Materials Data on TiNiO3 by Materials Project
NiTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.07 Å) and three longer (2.12 Å) Ni–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids.