Materials Data on V3O8 by Materials Project

Abstract

V3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first 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 1.62–2.41 Å. 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 1.68–2.29 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom.