Materials Data on Cu4Te5(ClO3)4 by Materials Project

Abstract

Cu4Te5O12Cl4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. The Cu–Cl bond length is 2.25 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.