Materials Data on Sr4BrN2Cl by Materials Project
Sr4N2BrCl is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing SrN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.64 Å. All Sr–Cl bond lengths are 3.17 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing SrBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.64 Å. All Sr–Br bond lengths are 3.28 Å. N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent ClSr6 octahedra, edges with three equivalent ClSr6 octahedra, and edges with six equivalent NSr6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 octahedra that share corners with six equivalent NSr6 octahedra, edges with six equivalent NSr6 octahedra, and edges with six equivalent ClSr6 octahedra. The corner-sharing octahedral tilt angles are 14°.