Materials Data on Sr4Cl6O by Materials Project

Abstract

Sr4OCl6 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 Cl1- atoms. The Sr–O bond length is 2.39 Å. There are a spread of Sr–Cl bond distances ranging from 2.98–3.34 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sr–O bond length is 2.37 Å. There are three shorter (3.00 Å) and three longer (3.20 Å) Sr–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms.