Ba4TiN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with four equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids,  an edgeedge with one Ti(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Ti(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form TiN4 tetrahedra that share corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ti(1) atom to form distorted edge-sharing NBa5Ti octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ti(1) atom. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ti(1) atom.
Ba4TiN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. The Ba(1)-N(1) bond length is 2.76 Å. The Ba(1)-N(3) bond length is 3.24 Å. The Ba(1)-N(4) bond length is 3.24 Å. There is one shorter (2.67 Å) and one longer (2.84 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with four equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. There is one shorter (2.75 Å) and one longer (2.78 Å) Ba(2)-N(2) bond length. There is one shorter (2.69 Å) and one longer (2.81 Å) Ba(2)-N(3) bond length. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids,  an edgeedge with one Ti(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. The Ba(3)-N(3) bond length is 2.90 Å. There is one shorter (2.68 Å) and one longer (2.78 Å) Ba(3)-N(1) bond length. There is one shorter (2.86 Å) and one longer (2.91 Å) Ba(3)-N(4) bond length. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. The Ba(4)-N(2) bond length is 3.39 Å. The Ba(4)-N(3) bond length is 2.88 Å. There is one shorter (2.79 Å) and one longer (3.09 Å) Ba(4)-N(1) bond length. There is one shorter (2.84 Å) and one longer (3.14 Å) Ba(4)-N(4) bond length. Ti(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form TiN4 tetrahedra that share corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. The Ti(1)-N(1) bond length is 1.97 Å. The Ti(1)-N(2) bond length is 1.99 Å. The Ti(1)-N(3) bond length is 1.97 Å. The Ti(1)-N(4) bond length is 1.99 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ti(1) atom to form distorted edge-sharing NBa5Ti octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ti(1) atom. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ti(1) atom.