Materials Data on Cd2Ni(ClO2)6 by Materials Project

Abstract

NiO6(Cd(OCl)3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of eight NiO6 clusters and eight Cd(OCl)3 ribbons oriented in the (1, 0, 0) direction. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Cd(OCl)3 ribbon, Cd is bonded to one O and five Cl atoms to form distorted edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.34 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cd atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.37 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Cl atom. The O–Cl bond length is 2.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.