Materials Data on Sr3V3BiO12 by Materials Project

Abstract

Sr3V3BiO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.18 Å. 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 1.68–1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.48 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one V5+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom.