Sr5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the second Sr site, Sr(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 Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), 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 in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Zr(1) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Zr(1) atom.
Sr5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. The Sr(1)-N(3) bond length is 3.15 Å. There is one shorter (2.54 Å) and one longer (2.71 Å) Sr(1)-N(1) bond length. There is one shorter (2.63 Å) and one longer (3.03 Å) Sr(1)-N(2) bond length. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. The Sr(2)-N(3) bond length is 2.69 Å. There is one shorter (2.57 Å) and one longer (2.91 Å) Sr(2)-N(1) bond length. There is one shorter (2.74 Å) and one longer (2.77 Å) Sr(2)-N(2) bond length. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Sr(3)-N(1) bond lengths are 3.16 Å. Both Sr(3)-N(2) bond lengths are 2.68 Å. Both Sr(3)-N(3) bond lengths are 2.79 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 2.07 Å. The Zr(1)-N(2) bond length is 2.10 Å. There is one shorter (2.09 Å) and one longer (2.13 Å) Zr(1)-N(3) bond length. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Zr(1) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Zr(1) atom.