Results for “F-Li-O-W” | Engineering Papers

DOE OSTI2020

Materials Data on Li2W(OF2)2 by Materials Project

Li2W(OF2)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two 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 1.96–2.33 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six equivalent WO2F4 octahedra and edges with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Li–O bond lengths are 2.17 Å. Both Li–F bond lengths are 2.09 Å. W6+ is bonded to two equivalent O2- and four F1- atoms to form distorted WO2F4 octahedra that share corners with six equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both W–O bond lengths are 1.78 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) W–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one W6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiW3O9F by Materials Project

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.

36 MATERIALS SCIENCE↗