DOI: 10.17188/1751302
title: Materials Data on Li11V6O5F19 by Materials Project

description: Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–75°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.93–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.88–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.92–2.39 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.67 Å. In the tenth Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share corners with three VO2F4 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 1.91–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.66 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.91 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.14 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.97 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.10 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.08 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.92 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.03–2.14 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.90–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with four FLi3V tetrahedra and a cornercorner with one FLi2V2 trigonal pyramid. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form corner-sharing FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra and corners with five FLi2V2 trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share a cornercorner with one FLi3V tetrahedra and corners with three equivalent FLi2V2 trigonal pyramids. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra, corners with three FLi2V2 trigonal pyramids, and an edgeedge with one FLi2V2 trigonal pyramid. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.