Materials Data on ScAlO3 by Materials Project

Abstract

ScAlO3 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 2.08–2.60 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Al3+ atoms to form distorted corner-sharing OSc2Al2 trigonal pyramids.