Materials Data on Rb4V2S4O19 by Materials Project

Abstract

Rb4V2S4O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.46 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one V5+ atom.