Materials Data on Ca3(ClO3)2 by Materials Project

Abstract

Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.