Materials Data on Bi3IO4 by Materials Project

Abstract

Bi3O4I 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 I1- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Bi–O bond lengths. There are one shorter (3.51 Å) and one longer (3.62 Å) Bi–I 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 2.25–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.