Li3ZrN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. Zr(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ZrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Zr(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Zr(1) atoms.
Li3ZrN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Li(1)-N(1) bond length is 2.25 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Li(1)-N(2) bond length. Zr(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ZrN4 tetrahedra. The Zr(1)-N(1) bond length is 2.14 Å. All Zr(1)-N(2) bond lengths are 2.18 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Zr(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Zr(1) atoms.