Ti3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 23°.
Ti3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ti(1)-Zn(1) bond length. Both Ti(1)-N(1) bond lengths are 2.07 Å. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Both Ti(2)-Zn(1) bond lengths are 2.68 Å. Both Ti(2)-N(1) bond lengths are 2.12 Å. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 23°.