Materials Data on ErScO3 by Materials Project

Abstract

ErScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.85 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sc–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OEr2Sc2 trigonal pyramids.