Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Abstract

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.