Li3MoN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. Mo(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing MoN4 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 Mo(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Mo(1) atoms.
Li3MoN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. The Li(1)-N(1) bond length is 2.20 Å. There are a spread of Li(1)-N(2) bond distances ranging from 2.07-2.34 Å. Mo(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing MoN4 tetrahedra. The Mo(1)-N(1) bond length is 1.98 Å. All Mo(1)-N(2) bond lengths are 2.07 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 Mo(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Mo(1) atoms.