Materials Data on Bi2O3 by Materials Project

Abstract

Bi2O3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.77 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms.