Materials Data on YSc3N4 by Materials Project

Abstract

YSc3N4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with two equivalent ScN6 octahedra, corners with four equivalent YN6 octahedra, and edges with twelve ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.38 Å) Y–N bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six equivalent ScN6 octahedra, edges with four equivalent YN6 octahedra, and edges with eight ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.31 Å) and four longer (2.33 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent YN6 octahedra, corners with four equivalent ScN6 octahedra, edges with four equivalent YN6 octahedra, and edges with eight equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.32 Å) Sc–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Y bond lengths are 2.32 Å. Both N–Sc bond lengths are 2.31 Å. In the second N3- site, N3- is bonded to one Y3+ and five Sc3+ atoms to form NYSc5 octahedra that share corners with six equivalent NYSc5 octahedra and edges with twelve NY2Sc4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form a mixture of corner and edge-sharing NY2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Y bond lengths are 2.32 Å. In the fourth N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Sc bond lengths are 2.32 Å. In the fifth N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.31 Å) and two longer (2.32 Å) N–Sc bond lengths.