Materials Data on SmTlO3 by Materials Project

Abstract

SmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.65 Å. Tl3+ is bonded to six O2- atoms to form corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Tl–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Tl2 trigonal pyramids.