Mn3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(3), and one N(5) atom. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form distorted MnN4 trigonal pyramids that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, and corners with four equivalent Al(1)N5 trigonal bipyramids. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted AlN5 trigonal bipyramids that share  a cornercorner with one Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, corners with four equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted AlN4 tetrahedra that share corners with two equivalent Al(3)N4 tetrahedra,  a cornercorner with one Al(1)N5 trigonal bipyramid, corners with two equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra,  an edgeedge with one Al(3)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. 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 AlN4 tetrahedra that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(1)N5 trigonal bipyramids, corners with three equivalent Mn(3)N4 trigonal pyramids, and  an edgeedge with one Al(2)N4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Al(2), and one Al(3) atom to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Al(1), 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 Mn(1), one Mn(2), one Mn(3), one Al(1), and one Al(3) atom.
Mn3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. The Mn(1)-N(1) bond length is 2.41 Å. The Mn(1)-N(3) bond length is 2.00 Å. The Mn(1)-N(5) bond length is 2.31 Å. There is one shorter (2.04 Å) and one longer (2.19 Å) Mn(1)-N(2) bond length. In the second Mn site, Mn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(3), and one N(5) atom. The Mn(2)-N(1) bond length is 2.06 Å. The Mn(2)-N(3) bond length is 1.92 Å. The Mn(2)-N(5) bond length is 1.98 Å. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form distorted MnN4 trigonal pyramids that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, and corners with four equivalent Al(1)N5 trigonal bipyramids. The Mn(3)-N(1) bond length is 2.10 Å. The Mn(3)-N(2) bond length is 2.09 Å. The Mn(3)-N(3) bond length is 2.04 Å. The Mn(3)-N(5) bond length is 2.15 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted AlN5 trigonal bipyramids that share  a cornercorner with one Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, corners with four equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. The Al(1)-N(1) bond length is 2.08 Å. The Al(1)-N(4) bond length is 2.15 Å. The Al(1)-N(5) bond length is 1.93 Å. There is one shorter (1.95 Å) and one longer (2.27 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 distorted AlN4 tetrahedra that share corners with two equivalent Al(3)N4 tetrahedra,  a cornercorner with one Al(1)N5 trigonal bipyramid, corners with two equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra,  an edgeedge with one Al(3)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. The Al(2)-N(1) bond length is 1.97 Å. The Al(2)-N(2) bond length is 1.88 Å. There is one shorter (1.87 Å) and one longer (1.95 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 AlN4 tetrahedra that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(1)N5 trigonal bipyramids, corners with three equivalent Mn(3)N4 trigonal pyramids, and  an edgeedge with one Al(2)N4 tetrahedra. The Al(3)-N(1) bond length is 1.99 Å. The Al(3)-N(2) bond length is 1.92 Å. The Al(3)-N(4) bond length is 1.84 Å. The Al(3)-N(5) bond length is 1.88 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Al(2), and one Al(3) atom to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Al(1), 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 Mn(1), one Mn(2), one Mn(3), one Al(1), and one Al(3) atom.