Materials Data on Bi2B2O7 by Materials Project

Abstract

(BiBO3)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one BiBO3 framework. In the BiBO3 framework, there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.89 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms.