LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form edge-sharing ZrN6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(1) and three equivalent Zr(1) atoms to form NLiZr3 tetrahedra that share corners with six equivalent N(2)Li3Zr3 octahedra, corners with six equivalent N(1)LiZr3 tetrahedra, and edges with three equivalent N(2)Li3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second N site, N(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form NLi3Zr3 octahedra that share corners with six equivalent N(1)LiZr3 tetrahedra, edges with six equivalent N(2)Li3Zr3 octahedra, and edges with three equivalent N(1)LiZr3 tetrahedra.
LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. The Li(1)-N(1) bond length is 2.01 Å. There are a spread of Li(1)-N(2) bond distances ranging from 2.23-2.26 Å. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form edge-sharing ZrN6 octahedra. There are two shorter (2.16 Å) and one longer (2.17 Å) Zr(1)-N(1) bond length. There are two shorter (2.26 Å) and one longer (2.27 Å) Zr(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(1) and three equivalent Zr(1) atoms to form NLiZr3 tetrahedra that share corners with six equivalent N(2)Li3Zr3 octahedra, corners with six equivalent N(1)LiZr3 tetrahedra, and edges with three equivalent N(2)Li3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second N site, N(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form NLi3Zr3 octahedra that share corners with six equivalent N(1)LiZr3 tetrahedra, edges with six equivalent N(2)Li3Zr3 octahedra, and edges with three equivalent N(1)LiZr3 tetrahedra.