Materials Data on BaCeN2 by Materials Project

Abstract

BaCeN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent CeN6 octahedra, edges with six equivalent CeN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All Ba–N bond lengths are 2.90 Å. Ce4+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with six equivalent BaN6 pentagonal pyramids, edges with six equivalent CeN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. All Ce–N bond lengths are 2.46 Å. N3- is bonded to three equivalent Ba2+ and three equivalent Ce4+ atoms to form a mixture of distorted edge, corner, and face-sharing NBa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.