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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms.