Materials Data on ScAlCO by Materials Project

Abstract

ScAlOC crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to three equivalent C4- and three equivalent O2- atoms to form ScC3O3 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC3O3 octahedra, and edges with three equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.35 Å. All Sc–O bond lengths are 2.18 Å. Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six equivalent ScC3O3 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC3O3 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. All Al–C bond lengths are 2.05 Å. The Al–O bond length is 1.81 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form CSc3Al3 octahedra that share corners with six equivalent OSc3Al tetrahedra, edges with six equivalent CSc3Al3 octahedra, and edges with three equivalent OSc3Al tetrahedra. O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form distorted OSc3Al tetrahedra that share corners with six equivalent CSc3Al3 octahedra, corners with six equivalent OSc3Al tetrahedra, and edges with three equivalent CSc3Al3 octahedra. The corner-sharing octahedra tilt angles range from 7–67°.