Materials Data on ScGaO3 by Materials Project

Abstract

ScGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ScO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.92 Å) and two longer (1.97 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OSc3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.