Ba3(MoN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Mo(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Mo(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms.
Ba3(MoN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There is one shorter (2.78 Å) and one longer (3.21 Å) Ba(1)-N(2) bond length. There are a spread of Ba(1)-N(1) bond distances ranging from 2.99-3.41 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Ba(2)-N(1) bond lengths are 3.00 Å. There are two shorter (2.83 Å) and two longer (3.07 Å) Ba(2)-N(2) bond lengths. Mo(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN4 tetrahedra. There is one shorter (2.03 Å) and one longer (2.07 Å) Mo(1)-N(1) bond length. There is one shorter (1.97 Å) and one longer (1.99 Å) Mo(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Mo(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms.