LiNbN2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form LiN5 trigonal bipyramids that share corners with four equivalent Li(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Nb(1)N5 trigonal bipyramids. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with four equivalent Li(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Li(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Li(1) and two equivalent Nb(1) atoms to form NLi3Nb2 trigonal bipyramids that share corners with four equivalent N(2)Li2Nb3 trigonal bipyramids, corners with four equivalent N(1)Li3Nb2 trigonal bipyramids, edges with two equivalent N(1)Li3Nb2 trigonal bipyramids, and edges with four equivalent N(2)Li2Nb3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Li(1) and three equivalent Nb(1) atoms to form NLi2Nb3 trigonal bipyramids that share corners with four equivalent N(2)Li2Nb3 trigonal bipyramids, corners with four equivalent N(1)Li3Nb2 trigonal bipyramids, edges with two equivalent N(2)Li2Nb3 trigonal bipyramids, and edges with four equivalent N(1)Li3Nb2 trigonal bipyramids.
LiNbN2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form LiN5 trigonal bipyramids that share corners with four equivalent Li(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Nb(1)N5 trigonal bipyramids. There is one shorter (2.11 Å) and one longer (2.33 Å) Li(1)-N(2) bond length. There is one shorter (2.12 Å) and two longer (2.14 Å) Li(1)-N(1) bond lengths. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with four equivalent Li(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Li(1)N5 trigonal bipyramids. There is one shorter (1.94 Å) and one longer (2.01 Å) Nb(1)-N(1) bond length. There is one shorter (2.01 Å) and two longer (2.13 Å) Nb(1)-N(2) bond lengths. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Li(1) and two equivalent Nb(1) atoms to form NLi3Nb2 trigonal bipyramids that share corners with four equivalent N(2)Li2Nb3 trigonal bipyramids, corners with four equivalent N(1)Li3Nb2 trigonal bipyramids, edges with two equivalent N(1)Li3Nb2 trigonal bipyramids, and edges with four equivalent N(2)Li2Nb3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Li(1) and three equivalent Nb(1) atoms to form NLi2Nb3 trigonal bipyramids that share corners with four equivalent N(2)Li2Nb3 trigonal bipyramids, corners with four equivalent N(1)Li3Nb2 trigonal bipyramids, edges with two equivalent N(2)Li2Nb3 trigonal bipyramids, and edges with four equivalent N(1)Li3Nb2 trigonal bipyramids.