LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent Li(1)N5 trigonal bipyramids, corners with six equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Zr(1) is bonded to one N(2) and four equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Li(1) and two equivalent Zr(1) atoms to form NLi3Zr2 trigonal bipyramids that share corners with two equivalent N(2)Li3Zr2 trigonal bipyramids, corners with six equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Zr(1) atoms to form NLiZr4 trigonal bipyramids that share corners with three equivalent N(2)Li3Zr2 trigonal bipyramids, corners with five equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids.
LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent Li(1)N5 trigonal bipyramids, corners with six equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Both Li(1)-N(1) bond lengths are 2.53 Å. There is one shorter (2.11 Å) and two longer (2.23 Å) Li(1)-N(2) bond lengths. Zr(1) is bonded to one N(2) and four equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. The Zr(1)-N(2) bond length is 2.02 Å. There are a spread of Zr(1)-N(1) bond distances ranging from 2.15-2.22 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Li(1) and two equivalent Zr(1) atoms to form NLi3Zr2 trigonal bipyramids that share corners with two equivalent N(2)Li3Zr2 trigonal bipyramids, corners with six equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Zr(1) atoms to form NLiZr4 trigonal bipyramids that share corners with three equivalent N(2)Li3Zr2 trigonal bipyramids, corners with five equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids.