Materials Data on ScGaO3 by Materials Project

Abstract

ScGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSc2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and two equivalent Ga3+ atoms.