Na3MoN3 crystallizes in the monoclinic Cc space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(4), and one N(5) atom. In the second Na site, Na(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form distorted NaN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mo(2)N4 tetrahedra, and edges with two equivalent Na(2)N4 tetrahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(4), and one N(6) atom. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one N(4), one N(5), and two equivalent N(2) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(3), and two equivalent N(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(1)N4 tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mo(1) atom. In the second N site, N(2) is bonded to one Na(1), one Na(4), one Na(6), two equivalent Na(5), and one Mo(1) atom to form a mixture of distorted edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(3), two equivalent Na(6), and one Mo(2) atom. In the fourth N site, N(4) is bonded to one Na(1), one Na(4), one Na(5), two equivalent Na(2), and one Mo(2) atom to form a mixture of edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(6), one Mo(1), and one Mo(2) atom.
Na3MoN3 crystallizes in the monoclinic Cc space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(4), and one N(5) atom. The Na(1)-N(1) bond length is 2.61 Å. The Na(1)-N(2) bond length is 2.41 Å. The Na(1)-N(4) bond length is 2.58 Å. The Na(1)-N(5) bond length is 2.47 Å. In the second Na site, Na(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form distorted NaN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mo(2)N4 tetrahedra, and edges with two equivalent Na(2)N4 tetrahedra. There is one shorter (2.45 Å) and one longer (2.53 Å) Na(2)-N(1) bond length. There is one shorter (2.33 Å) and one longer (2.40 Å) Na(2)-N(4) bond length. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. The Na(3)-N(5) bond length is 2.84 Å. There is one shorter (2.43 Å) and one longer (2.49 Å) Na(3)-N(1) bond length. There is one shorter (2.34 Å) and one longer (2.65 Å) Na(3)-N(3) bond length. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(4), and one N(6) atom. The Na(4)-N(2) bond length is 2.65 Å. The Na(4)-N(3) bond length is 2.53 Å. The Na(4)-N(4) bond length is 2.49 Å. The Na(4)-N(6) bond length is 2.47 Å. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one N(4), one N(5), and two equivalent N(2) atoms. The Na(5)-N(4) bond length is 2.47 Å. The Na(5)-N(5) bond length is 2.63 Å. There is one shorter (2.40 Å) and one longer (2.41 Å) Na(5)-N(2) bond length. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(3), and two equivalent N(6) atoms. The Na(6)-N(2) bond length is 2.45 Å. There is one shorter (2.48 Å) and one longer (2.50 Å) Na(6)-N(3) bond length. There is one shorter (2.62 Å) and one longer (2.83 Å) Na(6)-N(6) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(2)N4 tetrahedra. The Mo(1)-N(1) bond length is 1.81 Å. The Mo(1)-N(2) bond length is 1.80 Å. The Mo(1)-N(5) bond length is 1.92 Å. The Mo(1)-N(6) bond length is 1.95 Å. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(1)N4 tetrahedra. The Mo(2)-N(3) bond length is 1.80 Å. The Mo(2)-N(4) bond length is 1.80 Å. The Mo(2)-N(5) bond length is 1.94 Å. The Mo(2)-N(6) bond length is 1.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mo(1) atom. In the second N site, N(2) is bonded to one Na(1), one Na(4), one Na(6), two equivalent Na(5), and one Mo(1) atom to form a mixture of distorted edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(3), two equivalent Na(6), and one Mo(2) atom. In the fourth N site, N(4) is bonded to one Na(1), one Na(4), one Na(5), two equivalent Na(2), and one Mo(2) atom to form a mixture of edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(6), one Mo(1), and one Mo(2) atom.