Materials Data on LaGdN2 by Materials Project

Abstract

GdLaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to six N3- atoms to form GdN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with four equivalent GdN6 octahedra, and edges with eight equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.58 Å. La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with four equivalent LaN6 octahedra, and edges with eight equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–N bond lengths are 2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Gd3+ and two equivalent La3+ atoms to form NLa2Gd4 octahedra that share corners with six equivalent NLa2Gd4 octahedra and edges with twelve NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.