Materials Data on V5O12 by Materials Project

Abstract

V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the second V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the third V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.