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 one O2- and five F1- atoms. The Li–O bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.92–2.34 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, edges with two VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 1.99–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.48 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 2.09 Å. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with two VOF6 pentagonal bipyramids, corners with two equivalent LiF6 pentagonal pyramids, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. The V–O bond length is 1.92 Å. There are a spread of V–F bond distances ranging from 1.95–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 2.00–2.38 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three V3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with four FLi2V2 trigonal pyramids and an edgeedge with one FLi3V tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with three FLi3V tetrahedra, corners with two equivalent FLi2V2 trigonal pyramids, and an edgeedge with one FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to three V3+ atoms.