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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4Br6O by Materials Project

Sr4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Sr–O bond length is 2.42 Å. There are a spread of Sr–Br bond distances ranging from 3.13–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.40 Å. There are three shorter (3.20 Å) and three longer (3.37 Å) Sr–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Br6O by Materials Project

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.

36 MATERIALS SCIENCE↗