Materials Data on Sr4Br6O by Materials Project

Abstract

Sr4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.53 Å. There are a spread of Sr–Br bond distances ranging from 3.12–3.28 Å. O2- is bonded to four equivalent Sr2+ atoms to form distorted OSr4 tetrahedra that share corners with sixteen BrSr4 tetrahedra and edges with four equivalent BrSr4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with two equivalent OSr4 tetrahedra, corners with twelve BrSr4 tetrahedra, an edgeedge with one OSr4 tetrahedra, and edges with four BrSr4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form BrSr4 tetrahedra that share corners with four equivalent OSr4 tetrahedra, corners with eight equivalent BrSr4 tetrahedra, and edges with six BrSr4 tetrahedra.