Materials Data on Bi6B10O21 by Materials Project

Abstract

B10Bi6O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent B+2.40+ sites. In the first B+2.40+ site, B+2.40+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B+2.40+ site, B+2.40+ 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. In the fourth B+2.40+ site, B+2.40+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifth B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.99 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Bi–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B+2.40+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent B+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B+2.40+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B+2.40+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two B+2.40+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B+2.40+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one B+2.40+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms.