Materials Data on YScO3 by Materials Project

Abstract

YScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Sc3+ atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms.