Materials Data on YNiO3 by Materials Project

Abstract

YNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.93–1.99 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Ni3+ atoms to form distorted corner-sharing OY2Ni2 trigonal pyramids.