Materials Data on VCl3O4 by Materials Project

Abstract

V(O2Cl)2V(OCl)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two V(O2Cl)2 clusters and two V(OCl)4 ribbons oriented in the (0, 1, 0) direction. In each V(O2Cl)2 cluster, V is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to one V atom. Cl is bonded in a single-bond geometry to one V atom. In each V(OCl)4 ribbon, V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.99 Å. Both V–Cl bond lengths are 2.27 Å. O is bonded in a distorted bent 120 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one V atom.