Materials Data on Cu(BrO4)2 by Materials Project

Abstract

Cu(O4Br)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(O4Br)2 sheets oriented in the (0, 0, 1) direction. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.41 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.83 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.