TiFeN2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 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 Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ti(1) and three equivalent Fe(1) atoms to form a mixture of corner, face, and edge-sharing NTi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.
TiFeN2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 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 Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.12 Å) and two longer (2.14 Å) Ti(1)-N(1) bond lengths. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. All Fe(1)-N(1) bond lengths are 2.00 Å. N(1) is bonded to three equivalent Ti(1) and three equivalent Fe(1) atoms to form a mixture of corner, face, and edge-sharing NTi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.