Li2CaN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. N(1) is bonded to four equivalent Li(1) and three equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Ca3 pentagonal bipyramids.
Li2CaN2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with six equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. There is one shorter (2.08 Å) and three longer (2.14 Å) Li(1)-N(1) bond lengths. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. All Ca(1)-N(1) bond lengths are 2.49 Å. N(1) is bonded to four equivalent Li(1) and three equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NLi4Ca3 pentagonal bipyramids.