Materials Data on ScTaN2 by Materials Project

Abstract

ScTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Sc–N bond lengths are 2.22 Å. Ta3+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent ScN6 octahedra, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.22 Å. N3- is bonded to three equivalent Sc3+ and three equivalent Ta3+ atoms to form a mixture of face, edge, and corner-sharing NSc3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.