Ti2TaN3 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner, edge, and face-sharing TiN6 pentagonal pyramids. Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. N(1) is bonded to four equivalent Ti(1) and two equivalent Ta(1) atoms to form a mixture of corner, edge, and face-sharing NTa2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ti2TaN3 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner, edge, and face-sharing TiN6 pentagonal pyramids. All Ti(1)-N(1) bond lengths are 2.05 Å. Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. All Ta(1)-N(1) bond lengths are 2.52 Å. N(1) is bonded to four equivalent Ti(1) and two equivalent Ta(1) atoms to form a mixture of corner, edge, and face-sharing NTa2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.