Materials Data on CuClO by Materials Project
(Cu2O2Cl)2Cl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four chlorine molecules and two Cu2O2Cl sheets oriented in the (0, 0, 1) direction. In each Cu2O2Cl sheet, there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. The Cu–Cl bond length is 2.25 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms.