Ba5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom.
Ba5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. The Ba(1)-N(2) bond length is 2.96 Å. There is one shorter (2.65 Å) and one longer (3.15 Å) Ba(1)-N(1) bond length. There is one shorter (3.15 Å) and one longer (3.17 Å) Ba(1)-N(3) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. The Ba(2)-N(3) bond length is 2.95 Å. There is one shorter (2.66 Å) and one longer (2.97 Å) Ba(2)-N(1) bond length. There is one shorter (2.71 Å) and one longer (3.06 Å) Ba(2)-N(2) bond length. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Ba(3)-N(2) bond lengths are 2.63 Å. Both Ba(3)-N(3) bond lengths are 3.45 Å. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. The Zr(1)-N(1) bond length is 2.08 Å. The Zr(1)-N(2) bond length is 2.08 Å. Both Zr(1)-N(3) bond lengths are 2.13 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom.