Li7Mn2N3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(1) atoms. Mn(1) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(2) and six equivalent Li(1) atoms to form NLi8 hexagonal bipyramids that share corners with two equivalent N(1)Li8 hexagonal bipyramids and edges with six equivalent N(2)Li6Mn2 hexagonal bipyramids. In the second N site, N(2) is bonded to six equivalent Li(1) and two equivalent Mn(1) atoms to form NLi6Mn2 hexagonal bipyramids that share corners with two equivalent N(2)Li6Mn2 hexagonal bipyramids, edges with three equivalent N(2)Li6Mn2 hexagonal bipyramids, and edges with three equivalent N(1)Li8 hexagonal bipyramids.
Li7Mn2N3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Li(1)-N(1) bond length is 2.09 Å. Both Li(1)-N(2) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(1) atoms. Both Li(2)-N(1) bond lengths are 1.93 Å. Mn(1) is bonded in a linear geometry to two equivalent N(2) atoms. Both Mn(1)-N(2) bond lengths are 1.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(2) and six equivalent Li(1) atoms to form NLi8 hexagonal bipyramids that share corners with two equivalent N(1)Li8 hexagonal bipyramids and edges with six equivalent N(2)Li6Mn2 hexagonal bipyramids. In the second N site, N(2) is bonded to six equivalent Li(1) and two equivalent Mn(1) atoms to form NLi6Mn2 hexagonal bipyramids that share corners with two equivalent N(2)Li6Mn2 hexagonal bipyramids, edges with three equivalent N(2)Li6Mn2 hexagonal bipyramids, and edges with three equivalent N(1)Li8 hexagonal bipyramids.