Materials Data on Li4V5O12 by Materials Project

Li4V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.43 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. There are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms.