Materials Data on Sc2O3 by Materials Project

Abstract

Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.