Materials Data on ScTiO3 by Materials Project

Abstract

ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.