Materials Data on CaCeN2 by Materials Project
CaCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Ce4+ 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 CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ca2+ and two equivalent Ce4+ atoms to form NCa4Ce2 octahedra that share corners with six equivalent NCa4Ce2 octahedra and edges with twelve NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.