Materials Data on V3O5 by Materials Project

Abstract

V3O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3O5 sheet oriented in the (1, -1, 1) direction. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.34–2.21 Å. In the second V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.33 Å. In the third V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.54–2.21 Å. In the fourth V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.22–2.12 Å. In the fifth V+3.33+ site, V+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.59 Å. In the sixth V+3.33+ site, V+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.30–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms.