Materials Data on YbNiO3 by Materials Project

Abstract

YbNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ni–O bond distances ranging from 1.90–1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ni3+ atoms to form distorted corner-sharing OYb2Ni2 tetrahedra.