Materials Data on Li4V3OF11 by Materials Project

Abstract

Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.96–2.65 Å. In the second 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 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.59 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 1.89–2.50 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form a mixture of distorted corner and edge-sharing VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.99–2.20 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form distorted VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.93 Å. There are a spread of V–F bond distances ranging from 1.94–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.94 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form FLi3V tetrahedra that share corners with three FLi2V2 tetrahedra, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with four FLi2V2 tetrahedra and edges with two FLi3V tetrahedra. 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, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms.