Materials Data on Li3Zr4F19 by Materials Project

Abstract

Li3Zr4F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–F bond distances ranging from 1.98–2.26 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.94–2.31 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–45°. There are a spread of Zr–F bond distances ranging from 1.98–2.22 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of Zr–F bond distances ranging from 1.96–2.18 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four LiF6 octahedra, corners with two ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Zr–F bond distances ranging from 2.00–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Zr–F bond distances ranging from 1.97–2.21 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eighteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.