Materials Data on V3O8 by Materials Project

Abstract

V3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form edge-sharing VO6 octahedra. There is four shorter (1.88 Å) and two longer (1.96 Å) V–O bond length. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent V atoms. In the second O site, O is bonded in a linear geometry to two V atoms. In the third O site, O is bonded in a water-like geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent V atoms.