Materials Data on ZnNiO3 by Materials Project
NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.