Materials Data on Ca(ClO2)2 by Materials Project

Abstract

Ca(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(O2Cl)2 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. The Ca–Cl bond length is 3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.