LiHf2N3 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 Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(1)N5 trigonal bipyramids. Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form HfN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(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 Hf(1) atoms to form NLi3Hf2 trigonal bipyramids that share corners with two equivalent N(2)Li3Hf2 trigonal bipyramids, corners with six equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Hf(1) atoms to form NLiHf4 trigonal bipyramids that share corners with three equivalent N(2)Li3Hf2 trigonal bipyramids, corners with five equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids.
LiHf2N3 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 Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(1)N5 trigonal bipyramids. Both Li(1)-N(1) bond lengths are 2.52 Å. There is one shorter (2.11 Å) and two longer (2.20 Å) Li(1)-N(2) bond lengths. Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form HfN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(1)N5 trigonal bipyramids. The Hf(1)-N(2) bond length is 2.00 Å. There are a spread of Hf(1)-N(1) bond distances ranging from 2.12-2.19 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Li(1) and two equivalent Hf(1) atoms to form NLi3Hf2 trigonal bipyramids that share corners with two equivalent N(2)Li3Hf2 trigonal bipyramids, corners with six equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Hf(1) atoms to form NLiHf4 trigonal bipyramids that share corners with three equivalent N(2)Li3Hf2 trigonal bipyramids, corners with five equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids.