Materials Data on SrCeN2 by Materials Project

Abstract

SrCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Sr–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 SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Ce4+ atoms to form NSr4Ce2 octahedra that share corners with six equivalent NSr4Ce2 octahedra and edges with twelve NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.