Materials Data on V2Bi4O11 by Materials Project

Abstract

Bi4V2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.95 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 2.18–2.78 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 2.12–2.53 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 2.12–3.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom.