Materials Data on Sr4BrN2Cl by Materials Project

Abstract

Sr4N2BrCl is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing SrBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.63 Å) and two longer (2.65 Å) Sr–N bond lengths. The Sr–Br bond length is 3.23 Å. Both Sr–Cl bond lengths are 3.21 Å. In the second Sr2+ site, Sr2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form distorted SrBr2N3Cl octahedra that share corners with six equivalent SrBr2N3Cl octahedra and edges with twelve SrBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and one longer (2.65 Å) Sr–N bond lengths. Both Sr–Br bond lengths are 3.23 Å. The Sr–Cl bond length is 3.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms.