CrFeN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cr(1) is bonded to six equivalent N(1) atoms to form distorted CrN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Cr(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Cr(1) and three equivalent Fe(1) atoms to form a mixture of face, corner, and edge-sharing NCr3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.
CrFeN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cr(1) is bonded to six equivalent N(1) atoms to form distorted CrN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Cr(1)-N(1) bond lengths are 2.01 Å. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Cr(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. All Fe(1)-N(1) bond lengths are 2.04 Å. N(1) is bonded to three equivalent Cr(1) and three equivalent Fe(1) atoms to form a mixture of face, corner, and edge-sharing NCr3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.