Materials Data on Y3ScN4 by Materials Project

Abstract

Y3ScN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with three equivalent YN6 octahedra, corners with three equivalent ScN6 octahedra, edges with three equivalent ScN6 octahedra, and edges with nine YN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.43 Å) and three longer (2.44 Å) Y–N bond lengths. In the second Y3+ site, Y3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing YN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–N bond lengths are 2.44 Å. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent YN6 octahedra, edges with six equivalent YN6 octahedra, and edges with six equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sc–N bond lengths are 2.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing NY3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Y3+ atoms to form a mixture of edge and corner-sharing NY6 octahedra. The corner-sharing octahedral tilt angles are 0°.