Materials Data on ScRhO3 by Materials Project

Abstract

ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (2.05 Å) and two longer (2.09 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms.