Materials Data on LiW3O9F by Materials Project

Abstract

LiW3O9F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are one shorter (1.95 Å) and two longer (2.19 Å) Li–O bond lengths. The Li–F bond length is 1.94 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of W–O bond distances ranging from 1.81–2.07 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of W–O bond distances ranging from 1.76–2.15 Å. In the third W6+ site, W6+ is bonded to five O2- and one F1- atom to form corner-sharing WO5F octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.83–1.95 Å. The W–F bond length is 2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. F1- is bonded in a distorted linear geometry to one Li1+ and one W6+ atom.