Ca3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the second Co site, Co(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the third Co site, Co(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CoN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(1), one Co(2), and one Co(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Co(1) atoms to form edge-sharing NCa4Co2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(3), and two equivalent Co(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Co(1), and one Co(3) atom.
Ca3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 2.82 Å. The Ca(1)-N(3) bond length is 2.43 Å. The Ca(1)-N(4) bond length is 2.49 Å. The Ca(1)-N(5) bond length is 2.99 Å. There is one shorter (2.32 Å) and one longer (2.55 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. The Ca(2)-N(1) bond length is 2.57 Å. The Ca(2)-N(3) bond length is 2.44 Å. The Ca(2)-N(4) bond length is 2.50 Å. There is one shorter (2.46 Å) and one longer (2.54 Å) Ca(2)-N(5) bond length. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. The Ca(3)-N(1) bond length is 2.51 Å. The Ca(3)-N(2) bond length is 2.46 Å. The Ca(3)-N(4) bond length is 2.57 Å. The Ca(3)-N(5) bond length is 2.97 Å. There is one shorter (2.32 Å) and one longer (2.52 Å) Ca(3)-N(3) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. The Co(1)-N(1) bond length is 1.81 Å. The Co(1)-N(5) bond length is 1.79 Å. There is one shorter (1.89 Å) and one longer (1.94 Å) Co(1)-N(3) bond length. In the second Co site, Co(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. The Co(2)-N(1) bond length is 1.87 Å. The Co(2)-N(2) bond length is 1.86 Å. There is one shorter (1.85 Å) and one longer (1.93 Å) Co(2)-N(4) bond length. In the third Co site, Co(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CoN4 tetrahedra. The Co(3)-N(1) bond length is 1.88 Å. The Co(3)-N(2) bond length is 1.93 Å. The Co(3)-N(4) bond length is 1.89 Å. The Co(3)-N(5) bond length is 1.82 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(1), one Co(2), and one Co(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Co(1) atoms to form edge-sharing NCa4Co2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(3), and two equivalent Co(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Co(1), and one Co(3) atom.