Zr2TaN3 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrN6 pentagonal pyramids. Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. N(1) is bonded to four equivalent Zr(1) and two equivalent Ta(1) atoms to form a mixture of corner, face, and edge-sharing NZr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Zr2TaN3 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrN6 pentagonal pyramids. All Zr(1)-N(1) bond lengths are 2.19 Å. Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. All Ta(1)-N(1) bond lengths are 2.70 Å. N(1) is bonded to four equivalent Zr(1) and two equivalent Ta(1) atoms to form a mixture of corner, face, and edge-sharing NZr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.