Materials Data on Cu2BrO3 by Materials Project

Abstract

Cu2O3Br crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Br atoms. There is two shorter (1.83 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Br bond lengths are 2.85 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to five O and one Br atom. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. The Cu–Br bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Br is bonded in a 1-coordinate geometry to three Cu atoms.