Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted BaN6 pentagonal pyramids that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, edges with two equivalent Ga(2)N4 tetrahedra, and edges with two equivalent Ga(3)N4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(3) is bonded to one N(4), one N(5), and two equivalent N(1) atoms to form distorted GaN4 tetrahedra that share  a cornercorner with one Ba(1)N6 pentagonal pyramid,  a cornercorner with one Ga(1)N4 tetrahedra,  a cornercorner with one Ga(2)N4 tetrahedra,  an edgeedge with one Ba(1)N6 pentagonal pyramid,  an edgeedge with one Ga(2)N4 tetrahedra, and  an edgeedge with one Ga(3)N4 tetrahedra. In the second Ga site, Ga(1) is bonded to one N(3), one N(5), and two equivalent N(2) atoms to form GaN4 tetrahedra that share corners with two equivalent Ba(1)N6 pentagonal pyramids,  a cornercorner with one Ga(2)N4 tetrahedra,  a cornercorner with one Ga(3)N4 tetrahedra,  an edgeedge with one Ga(1)N4 tetrahedra, and  an edgeedge with one Ga(2)N4 tetrahedra. In the third Ga site, Ga(2) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted GaN4 tetrahedra that share  a cornercorner with one Ba(1)N6 pentagonal pyramid,  a cornercorner with one Ga(1)N4 tetrahedra,  a cornercorner with one Ga(3)N4 tetrahedra,  an edgeedge with one Ba(1)N6 pentagonal pyramid,  an edgeedge with one Ga(1)N4 tetrahedra, and  an edgeedge with one Ga(3)N4 tetrahedra. There are five inequivalent N sites. In the first N site, N(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Ga(1), and one Ga(3) atom. In the second N site, N(4) is bonded to one Ba(1), one Ba(4), two equivalent Ba(3), one Ga(2), and one Ga(3) atom to form distorted NBa4Ga2 octahedra that share  a cornercorner with one N(4)Ba4Ga2 octahedra, corners with two equivalent N(2)Ba3Ga3 octahedra,  an edgeedge with one N(4)Ba4Ga2 octahedra, edges with three equivalent N(1)Ba3Ga3 octahedra, and  a faceface with one N(2)Ba3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 17-53°. In the third N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(4), one Ga(2), and two equivalent Ga(3) atoms to form distorted NBa3Ga3 octahedra that share corners with five equivalent N(2)Ba3Ga3 octahedra, edges with two equivalent N(1)Ba3Ga3 octahedra, and edges with three equivalent N(4)Ba4Ga2 octahedra. The corner-sharing octahedral tilt angles range from 24-83°. In the fourth N site, N(2) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ga(2), and two equivalent Ga(1) atoms to form distorted NBa3Ga3 octahedra that share corners with two equivalent N(4)Ba4Ga2 octahedra, corners with five equivalent N(1)Ba3Ga3 octahedra, edges with two equivalent N(2)Ba3Ga3 octahedra, and  a faceface with one N(4)Ba4Ga2 octahedra. The corner-sharing octahedral tilt angles range from 24-83°. In the fifth N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Ga(1), and one Ga(2) atom.
Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted BaN6 pentagonal pyramids that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, edges with two equivalent Ga(2)N4 tetrahedra, and edges with two equivalent Ga(3)N4 tetrahedra. Both Ba(1)-N(1) bond lengths are 2.75 Å. Both Ba(1)-N(2) bond lengths are 2.80 Å. Both Ba(1)-N(4) bond lengths are 2.93 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. Both Ba(2)-N(1) bond lengths are 2.97 Å. Both Ba(2)-N(2) bond lengths are 2.92 Å. Both Ba(2)-N(3) bond lengths are 3.15 Å. Both Ba(2)-N(5) bond lengths are 3.15 Å. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(4) atoms. The Ba(3)-N(2) bond length is 2.87 Å. The Ba(3)-N(3) bond length is 2.81 Å. The Ba(3)-N(5) bond length is 3.29 Å. There is one shorter (2.71 Å) and one longer (2.87 Å) Ba(3)-N(4) bond length. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(3), and two equivalent N(5) atoms. The Ba(4)-N(1) bond length is 3.08 Å. The Ba(4)-N(4) bond length is 2.75 Å. Both Ba(4)-N(3) bond lengths are 3.00 Å. There is one shorter (2.85 Å) and one longer (2.86 Å) Ba(4)-N(5) bond length. There are three inequivalent Ga sites. In the first Ga site, Ga(3) is bonded to one N(4), one N(5), and two equivalent N(1) atoms to form distorted GaN4 tetrahedra that share  a cornercorner with one Ba(1)N6 pentagonal pyramid,  a cornercorner with one Ga(1)N4 tetrahedra,  a cornercorner with one Ga(2)N4 tetrahedra,  an edgeedge with one Ba(1)N6 pentagonal pyramid,  an edgeedge with one Ga(2)N4 tetrahedra, and  an edgeedge with one Ga(3)N4 tetrahedra. The Ga(3)-N(4) bond length is 2.04 Å. The Ga(3)-N(5) bond length is 1.94 Å. There is one shorter (2.07 Å) and one longer (2.09 Å) Ga(3)-N(1) bond length. In the second Ga site, Ga(1) is bonded to one N(3), one N(5), and two equivalent N(2) atoms to form GaN4 tetrahedra that share corners with two equivalent Ba(1)N6 pentagonal pyramids,  a cornercorner with one Ga(2)N4 tetrahedra,  a cornercorner with one Ga(3)N4 tetrahedra,  an edgeedge with one Ga(1)N4 tetrahedra, and  an edgeedge with one Ga(2)N4 tetrahedra. The Ga(1)-N(3) bond length is 2.03 Å. The Ga(1)-N(5) bond length is 1.94 Å. There is one shorter (1.99 Å) and one longer (2.08 Å) Ga(1)-N(2) bond length. In the third Ga site, Ga(2) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted GaN4 tetrahedra that share  a cornercorner with one Ba(1)N6 pentagonal pyramid,  a cornercorner with one Ga(1)N4 tetrahedra,  a cornercorner with one Ga(3)N4 tetrahedra,  an edgeedge with one Ba(1)N6 pentagonal pyramid,  an edgeedge with one Ga(1)N4 tetrahedra, and  an edgeedge with one Ga(3)N4 tetrahedra. The Ga(2)-N(1) bond length is 2.00 Å. The Ga(2)-N(2) bond length is 2.03 Å. The Ga(2)-N(3) bond length is 2.01 Å. The Ga(2)-N(4) bond length is 2.00 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Ga(1), and one Ga(3) atom. In the second N site, N(4) is bonded to one Ba(1), one Ba(4), two equivalent Ba(3), one Ga(2), and one Ga(3) atom to form distorted NBa4Ga2 octahedra that share  a cornercorner with one N(4)Ba4Ga2 octahedra, corners with two equivalent N(2)Ba3Ga3 octahedra,  an edgeedge with one N(4)Ba4Ga2 octahedra, edges with three equivalent N(1)Ba3Ga3 octahedra, and  a faceface with one N(2)Ba3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 17-53°. In the third N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(4), one Ga(2), and two equivalent Ga(3) atoms to form distorted NBa3Ga3 octahedra that share corners with five equivalent N(2)Ba3Ga3 octahedra, edges with two equivalent N(1)Ba3Ga3 octahedra, and edges with three equivalent N(4)Ba4Ga2 octahedra. The corner-sharing octahedral tilt angles range from 24-83°. In the fourth N site, N(2) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ga(2), and two equivalent Ga(1) atoms to form distorted NBa3Ga3 octahedra that share corners with two equivalent N(4)Ba4Ga2 octahedra, corners with five equivalent N(1)Ba3Ga3 octahedra, edges with two equivalent N(2)Ba3Ga3 octahedra, and  a faceface with one N(4)Ba4Ga2 octahedra. The corner-sharing octahedral tilt angles range from 24-83°. In the fifth N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Ga(1), and one Ga(2) atom.