LiZrN2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 trigonal pyramids that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Li(1)N4 trigonal pyramids, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Li(1)N4 trigonal pyramids, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Li(1)N4 trigonal pyramids. 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 5-59°. 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 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 trigonal pyramids that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Li(1)N4 trigonal pyramids, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. The Li(1)-N(1) bond length is 2.00 Å. All Li(1)-N(2) bond lengths are 2.23 Å. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Li(1)N4 trigonal pyramids, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Li(1)N4 trigonal pyramids. All Zr(1)-N(1) bond lengths are 2.17 Å. All Zr(1)-N(2) bond lengths are 2.27 Å. 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 5-59°. 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.