CaMoN3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(4), two equivalent N(5), and four equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), two equivalent N(4), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. In the second Mo site, Mo(2) is bonded to one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one Mo(1), and two equivalent Mo(2) atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(5)Ca2Mo2 trigonal pyramids, edges with four equivalent N(2)Ca2Mo2 tetrahedra, edges with two equivalent N(4)Ca2Mo3 trigonal bipyramids, and edges with two equivalent N(3)Ca4N trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ca(2) and two equivalent Mo(2) atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(1)Ca2Mo3 trigonal bipyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids,  an edgeedge with one N(1)Ca2Mo3 trigonal bipyramid,  an edgeedge with one N(4)Ca2Mo3 trigonal bipyramid, and edges with four equivalent N(3)Ca4N trigonal bipyramids. In the fourth N site, N(4) is bonded to two equivalent Ca(1), one Mo(2), and two equivalent Mo(1) atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent N(2)Ca2Mo2 tetrahedra, corners with four equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, edges with two equivalent N(1)Ca2Mo3 trigonal bipyramids, edges with two equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(5)Ca2Mo2 trigonal pyramids. In the fifth N site, N(5) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids, and edges with four equivalent N(4)Ca2Mo3 trigonal bipyramids.
CaMoN3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(4), two equivalent N(5), and four equivalent N(3) atoms. Both Ca(1)-N(4) bond lengths are 2.45 Å. Both Ca(1)-N(5) bond lengths are 2.37 Å. All Ca(1)-N(3) bond lengths are 2.63 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. Both Ca(2)-N(1) bond lengths are 2.50 Å. Both Ca(2)-N(2) bond lengths are 2.41 Å. All Ca(2)-N(3) bond lengths are 2.77 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), two equivalent N(4), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. The Mo(1)-N(1) bond length is 1.96 Å. Both Mo(1)-N(4) bond lengths are 2.15 Å. Both Mo(1)-N(5) bond lengths are 1.94 Å. In the second Mo site, Mo(2) is bonded to one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. The Mo(2)-N(4) bond length is 1.94 Å. Both Mo(2)-N(1) bond lengths are 2.15 Å. Both Mo(2)-N(2) bond lengths are 1.94 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one Mo(1), and two equivalent Mo(2) atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(5)Ca2Mo2 trigonal pyramids, edges with four equivalent N(2)Ca2Mo2 tetrahedra, edges with two equivalent N(4)Ca2Mo3 trigonal bipyramids, and edges with two equivalent N(3)Ca4N trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ca(2) and two equivalent Mo(2) atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(1)Ca2Mo3 trigonal bipyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids,  an edgeedge with one N(1)Ca2Mo3 trigonal bipyramid,  an edgeedge with one N(4)Ca2Mo3 trigonal bipyramid, and edges with four equivalent N(3)Ca4N trigonal bipyramids. The N(3)-N(3) bond length is 1.23 Å. In the fourth N site, N(4) is bonded to two equivalent Ca(1), one Mo(2), and two equivalent Mo(1) atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent N(2)Ca2Mo2 tetrahedra, corners with four equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, edges with two equivalent N(1)Ca2Mo3 trigonal bipyramids, edges with two equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(5)Ca2Mo2 trigonal pyramids. In the fifth N site, N(5) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids, and edges with four equivalent N(4)Ca2Mo3 trigonal bipyramids.