Ca3Ru3N5 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(1), 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 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing RuN4 tetrahedra. In the second Ru site, Ru(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 RuN4 tetrahedra. In the third Ru site, Ru(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted edge and corner-sharing RuN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ru(1), one Ru(2), and one Ru(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Ru(2), and one Ru(3) atom to form distorted NCa3Ru2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Ru2 octahedra and  an edgeedge with one N(2)Ca3Ru2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-71°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ru(1) atoms to form NCa4Ru2 octahedra that share corners with four equivalent N(2)Ca3Ru2 trigonal bipyramids and edges with two equivalent N(3)Ca4Ru2 octahedra. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ru(3), and two equivalent Ru(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ru(1), and one Ru(3) atom.
Ca3Ru3N5 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(1), one N(3), one N(4), and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 3.12 Å. The Ca(1)-N(3) bond length is 2.44 Å. The Ca(1)-N(4) bond length is 2.46 Å. There is one shorter (2.44 Å) and one longer (2.53 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 2.45 Å. The Ca(2)-N(4) bond length is 2.48 Å. There is one shorter (2.56 Å) and one longer (2.85 Å) Ca(2)-N(1) bond length. There is one shorter (2.31 Å) and one longer (2.50 Å) Ca(2)-N(5) bond length. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. The Ca(3)-N(1) bond length is 2.74 Å. The Ca(3)-N(2) bond length is 2.46 Å. The Ca(3)-N(4) bond length is 3.06 Å. There is one shorter (2.35 Å) and one longer (2.55 Å) Ca(3)-N(3) bond length. There is one shorter (2.84 Å) and one longer (2.95 Å) Ca(3)-N(5) bond length. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing RuN4 tetrahedra. The Ru(1)-N(1) bond length is 1.93 Å. The Ru(1)-N(5) bond length is 1.92 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Ru(1)-N(3) bond length. In the second Ru site, Ru(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 RuN4 tetrahedra. The Ru(2)-N(1) bond length is 2.10 Å. The Ru(2)-N(2) bond length is 1.99 Å. There is one shorter (1.99 Å) and one longer (2.07 Å) Ru(2)-N(4) bond length. In the third Ru site, Ru(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted edge and corner-sharing RuN4 tetrahedra. The Ru(3)-N(1) bond length is 2.03 Å. The Ru(3)-N(2) bond length is 2.03 Å. The Ru(3)-N(4) bond length is 2.00 Å. The Ru(3)-N(5) bond length is 2.00 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ru(1), one Ru(2), and one Ru(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Ru(2), and one Ru(3) atom to form distorted NCa3Ru2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Ru2 octahedra and  an edgeedge with one N(2)Ca3Ru2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-71°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ru(1) atoms to form NCa4Ru2 octahedra that share corners with four equivalent N(2)Ca3Ru2 trigonal bipyramids and edges with two equivalent N(3)Ca4Ru2 octahedra. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ru(3), and two equivalent Ru(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ru(1), and one Ru(3) atom.