Materials Data on Bi3BrO4 by Materials Project

Abstract

Bi3O4Br crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are one shorter (3.38 Å) and one longer (3.47 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. Br1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.