Materials Data on Ca4Cl6O by Materials Project

Abstract

Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.