Materials Data on CuTeNO4 by Materials Project

Abstract

CuTeO3NO crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four 1,3,2,4-dioxadiazetidine molecules and two CuTeO3 sheets oriented in the (1, 0, 0) direction. In each CuTeO3 sheet, Cu1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one Te4+ atom.