Sr4N2IBr crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing SrBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form NSr6 octahedra that share corners with three equivalent Br(1)Sr6 octahedra, edges with three equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. I(1) is bonded in a 6-coordinate geometry to six equivalent Sr(2) atoms. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr6 octahedra, edges with six equivalent N(1)Sr6 octahedra, and edges with six equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°.
Sr4N2IBr crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing SrBr3N3 octahedra. The corner-sharing octahedra are not tilted. All Sr(1)-N(1) bond lengths are 2.66 Å. All Sr(1)-Br(1) bond lengths are 3.29 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. All Sr(2)-N(1) bond lengths are 2.67 Å. All Sr(2)-I(1) bond lengths are 3.48 Å. N(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form NSr6 octahedra that share corners with three equivalent Br(1)Sr6 octahedra, edges with three equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. I(1) is bonded in a 6-coordinate geometry to six equivalent Sr(2) atoms. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr6 octahedra, edges with six equivalent N(1)Sr6 octahedra, and edges with six equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°.