Ca3Al3N5 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 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), 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 Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), one Al(2), and one Al(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 Al(2), and one Al(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 Al(1) atoms to form distorted edge-sharing NCa4Al2 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 Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), and one Al(3) atom.
Ca3Al3N5 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 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. The Ca(1)-N(3) bond length is 2.39 Å. The Ca(1)-N(4) bond length is 2.53 Å. There is one shorter (2.33 Å) and one longer (2.58 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. The Ca(2)-N(3) bond length is 2.50 Å. The Ca(2)-N(4) bond length is 2.62 Å. There is one shorter (2.69 Å) and one longer (2.92 Å) Ca(2)-N(1) bond length. There is one shorter (2.37 Å) and one longer (2.53 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 2.55 Å. The Ca(3)-N(2) bond length is 2.43 Å. The Ca(3)-N(4) bond length is 2.91 Å. The Ca(3)-N(5) bond length is 2.87 Å. There is one shorter (2.37 Å) and one longer (2.61 Å) Ca(3)-N(3) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. The Al(1)-N(1) bond length is 1.87 Å. The Al(1)-N(5) bond length is 1.85 Å. There is one shorter (1.89 Å) and one longer (1.93 Å) Al(1)-N(3) bond length. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. The Al(2)-N(1) bond length is 1.89 Å. The Al(2)-N(2) bond length is 1.88 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Al(2)-N(4) bond length. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. The Al(3)-N(1) bond length is 1.90 Å. The Al(3)-N(2) bond length is 1.92 Å. The Al(3)-N(4) bond length is 1.91 Å. The Al(3)-N(5) bond length is 1.85 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), one Al(2), and one Al(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 Al(2), and one Al(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 Al(1) atoms to form distorted edge-sharing NCa4Al2 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 Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), and one Al(3) atom.