Materials Data on CeGdN2 by Materials Project

Abstract

GdCeN2 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 CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Gd–N bond lengths. Ce3+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing NCe4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Gd3+ and two equivalent Ce3+ atoms to form NCe2Gd4 octahedra that share corners with six equivalent NCe2Gd4 octahedra and edges with twelve NCe4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.