Materials Data on Sc16O15 by Materials Project

Abstract

Sc16O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with three equivalent ScO6 octahedra, corners with six equivalent ScO5 square pyramids, edges with six ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.23–2.25 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with nine equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.25 Å) Sc–O bond lengths. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with nine equivalent ScO6 octahedra, and edges with three equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six equivalent Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°.