Materials Data on VCrO3 by Materials Project

Abstract

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.46 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–2.04 Å. In the third Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom.