Materials Data on LuScO3 by Materials Project

Abstract

LuScO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.87 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Sc3+ atoms to form distorted corner-sharing OLu2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and two Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and two Sc3+ atoms.