Materials Data on SmYO3 by Materials Project

Abstract

SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 trigonal pyramids.