Materials Data on Cu3Te2(BrO3)2 by Materials Project

Abstract

Cu3(TeO3)2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(TeO3)2Br2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing CuBrO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. The Cu–Br bond length is 2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.