Materials Data on Ca4I6O by Materials Project

Abstract

Ca4OI6 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 distorted single-bond geometry to one O2- and seven I1- atoms. The Ca–O bond length is 2.31 Å. There are a spread of Ca–I bond distances ranging from 3.17–3.51 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ca–O bond length is 2.25 Å. There are three shorter (3.32 Å) and three longer (3.53 Å) Ca–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.