Materials Data on LiV3O5F3 by Materials Project
LiV3O5F3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of V–O bond distances ranging from 1.74–2.00 Å. There are one shorter (2.03 Å) and one longer (2.14 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. There are one shorter (2.01 Å) and one longer (2.09 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.