Materials Data on Bi2O3 by Materials Project

Abstract

Bi2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.85 Å. 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 2.21–2.88 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. In the fourth 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 2.19–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.45 Å. In the sixth Bi3+ site, Bi3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms.