Ca3Cr3N5 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 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. In the second Cr site, Cr(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 CrN4 tetrahedra. In the third Cr site, Cr(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 CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(1), one Cr(2), and one Cr(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 Cr(2), and one Cr(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 Cr(1) atoms to form edge-sharing NCa4Cr2 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 Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(3) atom.
Ca3Cr3N5 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 2.96 Å. The Ca(1)-N(3) bond length is 2.46 Å. The Ca(1)-N(4) bond length is 2.57 Å. The Ca(1)-N(5) bond length is 2.93 Å. There is one shorter (2.41 Å) and one longer (2.53 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 2.67 Å. The Ca(2)-N(3) bond length is 2.44 Å. The Ca(2)-N(4) bond length is 2.53 Å. There is one shorter (2.52 Å) and one longer (2.61 Å) Ca(2)-N(5) bond length. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The Ca(3)-N(1) bond length is 2.53 Å. The Ca(3)-N(2) bond length is 2.41 Å. The Ca(3)-N(4) bond length is 2.73 Å. There is one shorter (2.37 Å) and one longer (2.56 Å) Ca(3)-N(3) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. The Cr(1)-N(1) bond length is 1.85 Å. The Cr(1)-N(5) bond length is 1.84 Å. There is one shorter (1.89 Å) and one longer (1.92 Å) Cr(1)-N(3) bond length. In the second Cr site, Cr(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 CrN4 tetrahedra. The Cr(2)-N(1) bond length is 1.91 Å. The Cr(2)-N(2) bond length is 1.87 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Cr(2)-N(4) bond length. In the third Cr site, Cr(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 CrN4 tetrahedra. The Cr(3)-N(1) bond length is 1.91 Å. The Cr(3)-N(2) bond length is 1.90 Å. The Cr(3)-N(4) bond length is 1.87 Å. The Cr(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 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(1), one Cr(2), and one Cr(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 Cr(2), and one Cr(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 Cr(1) atoms to form edge-sharing NCa4Cr2 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 Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(3) atom.