Materials Data on SmScO3 by Materials Project

Abstract

SmScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.89 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.10 Å) and four longer (2.13 Å) Sc–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 Sm3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OSm2Sc2 trigonal pyramids.