Materials Data on Cd2H11C2NCl5O2 by Materials Project

Abstract

((CH3)2NH2)2(Cd2H2OCl5)2H2O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four dimethylazanium molecules; four water molecules; and two Cd2H2OCl5 ribbons oriented in the (0, 0, 1) direction. In each Cd2H2OCl5 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.75 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.39 Å. There are a spread of Cd–Cl bond distances ranging from 2.57–2.79 Å. There are two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.82+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.