Sr4CN4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one C(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the second Sr site, Sr(2) 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 third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent C(1), one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(4), and three equivalent N(2) atoms to form edge-sharing SrN6 octahedra. C(1) is bonded in a linear geometry to one Sr(1), two equivalent Sr(3), one N(1), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one C(1) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(2), and three equivalent Sr(4) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), and two equivalent Sr(3) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(4), and one C(1) atom.
Sr4CN4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one C(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. The Sr(1)-C(1) bond length is 2.82 Å. The Sr(1)-N(4) bond length is 2.79 Å. Both Sr(1)-N(1) bond lengths are 2.85 Å. Both Sr(1)-N(3) bond lengths are 2.55 Å. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. The Sr(2)-N(1) bond length is 3.24 Å. The Sr(2)-N(3) bond length is 2.60 Å. The Sr(2)-N(4) bond length is 2.69 Å. Both Sr(2)-N(2) bond lengths are 2.50 Å. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent C(1), one N(2), two equivalent N(1), and two equivalent N(3) atoms. Both Sr(3)-C(1) bond lengths are 3.04 Å. The Sr(3)-N(2) bond length is 2.48 Å. Both Sr(3)-N(1) bond lengths are 2.99 Å. Both Sr(3)-N(3) bond lengths are 2.62 Å. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(4), and three equivalent N(2) atoms to form edge-sharing SrN6 octahedra. The Sr(4)-N(3) bond length is 2.75 Å. Both Sr(4)-N(4) bond lengths are 2.87 Å. There are two shorter (2.67 Å) and one longer (2.79 Å) Sr(4)-N(2) bond length. C(1) is bonded in a linear geometry to one Sr(1), two equivalent Sr(3), one N(1), and one N(4) atom. The C(1)-N(1) bond length is 1.24 Å. The C(1)-N(4) bond length is 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one C(1) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(2), and three equivalent Sr(4) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), and two equivalent Sr(3) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(4), and one C(1) atom.