Materials Data on Bi2B2O7 by Materials Project

Abstract

B2Bi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.57 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent 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. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms.