Materials Data on YScN2 by Materials Project
YScN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent N3- atoms to form YN6 octahedra that share corners with six equivalent ScN6 octahedra, edges with six equivalent YN6 octahedra, and edges with six equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Y–N bond lengths are 2.41 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 2.32 Å. 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°.