Materials Data on V3O8 by Materials Project

Abstract

V3O8 crystallizes in the triclinic P1 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 1.69–2.12 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 1.69–2.11 Å. In the third V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.69–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the second O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the sixth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms.