Materials Data on Sc6N2O5 by Materials Project

Abstract

Sc6N2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of corner and edge-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.16 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.22 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to one N3- and five O2- atoms to form a mixture of corner and edge-sharing ScNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Sc–N bond length is 2.21 Å. There are a spread of Sc–O bond distances ranging from 2.17–2.26 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of corner and edge-sharing ScN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.21 Å) and one longer (2.23 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.18–2.28 Å. N3- is bonded to six Sc+2.67+ atoms to form NSc6 octahedra that share corners with two equivalent NSc6 octahedra, corners with three OSc5 square pyramids, edges with three equivalent NSc6 octahedra, and edges with eight OSc5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with five OSc5 square pyramids, edges with five equivalent NSc6 octahedra, and edges with three OSc5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a square co-planar geometry to four Sc+2.67+ atoms. In the third O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share corners with two equivalent NSc6 octahedra, corners with five OSc5 square pyramids, edges with three equivalent NSc6 octahedra, and edges with four OSc5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°.