Materials Data on Bi4O5 by Materials Project

Abstract

Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a T-shaped geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.38 Å) Bi–O bond lengths. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+2.50+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.