Materials Data on PrGaO3 by Materials Project

Abstract

PrGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.77 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OPr2Ga2 tetrahedra.