Materials Data on Li3V4FeO12 by Materials Project

Li3V4FeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with three VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with three VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. There are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of V–O bond distances ranging from 1.74–2.18 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of V–O bond distances ranging from 1.77–2.12 Å. In the third V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.28 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with six VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.73–2.13 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V+4.50+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLiV2Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.50+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLiV2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V+4.50+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two V+4.50+, and one Fe3+ atom to form distorted corner-sharing OLiV2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V+4.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.50+ atoms.