Materials Data on Sc3Al3C2O5 by Materials Project

Abstract

Sc3Al3C2O5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent AlC3O tetrahedra, corners with three equivalent AlO5 trigonal bipyramids, and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.39 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent ScO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.88 Å) and three longer (1.89 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six ScO6 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. All Al–C bond lengths are 2.02 Å. The Al–O bond length is 1.86 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent OSc3Al tetrahedra, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form distorted OSc3Al tetrahedra that share corners with three equivalent CSc3Al3 octahedra, corners with nine OSc3Al tetrahedra, and edges with three equivalent OSc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSc3Al tetrahedra.