Li2HfN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Hf(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-57°. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. N(1) is bonded to four equivalent Li(1) and three equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Hf3 pentagonal bipyramids.
Li2HfN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Hf(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-57°. There are three shorter (2.07 Å) and one longer (2.15 Å) Li(1)-N(1) bond length. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. All Hf(1)-N(1) bond lengths are 2.22 Å. N(1) is bonded to four equivalent Li(1) and three equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Hf3 pentagonal bipyramids.