Materials Data on Bi5BO10 by Materials Project

Abstract

BBi5O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.68 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.44 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.83 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.40+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Bi+3.40+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.40+ atoms.