Materials Data on Bi3O5 by Materials Project

Abstract

Bi3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi+3.33+ atoms.