Materials Data on ScMnO3 by Materials Project

Abstract

ScMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Mn3+ atoms to form distorted corner-sharing OSc2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two Mn3+ atoms.