Materials Data on ScInO3 by Materials Project

Abstract

ScInO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.00 Å) and two longer (2.14 Å) Sc–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OScIn3 tetrahedra.