BaCeN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent Ce(1)N6 octahedra, edges with six equivalent Ce(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. Ce(1) is bonded to six equivalent N(1) atoms to form CeN6 octahedra that share corners with six equivalent Ba(1)N6 pentagonal pyramids, edges with six equivalent Ce(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ba(1) and three equivalent Ce(1) atoms to form a mixture of corner, edge, and face-sharing NBa3Ce3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°.
BaCeN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent Ce(1)N6 octahedra, edges with six equivalent Ce(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All Ba(1)-N(1) bond lengths are 2.89 Å. Ce(1) is bonded to six equivalent N(1) atoms to form CeN6 octahedra that share corners with six equivalent Ba(1)N6 pentagonal pyramids, edges with six equivalent Ce(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. All Ce(1)-N(1) bond lengths are 2.45 Å. N(1) is bonded to three equivalent Ba(1) and three equivalent Ce(1) atoms to form a mixture of corner, edge, and face-sharing NBa3Ce3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°.