Materials Data on V6O13 by Materials Project

Abstract

V6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.