Materials Data on Li5W2O7 by Materials Project

Abstract

Li5W2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with four WO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.08–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three WO6 octahedra, edges with three WO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Li–O bond distances ranging from 2.06–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three WO6 octahedra, edges with three WO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.07–2.75 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent WO6 octahedra, edges with four WO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three LiO6 octahedra, edges with three WO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of W–O bond distances ranging from 1.97–2.18 Å. In the second W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent WO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of W–O bond distances ranging from 1.88–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one W+4.50+ atom to form a mixture of edge and corner-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to five Li1+ and one W+4.50+ atom to form a mixture of edge and corner-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two W+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ and three W+4.50+ atoms. In the fifth O2- site, O2- is bonded to five Li1+ and one W+4.50+ atom to form a mixture of edge and corner-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two W+4.50+ atoms. In the seventh O2- site, O2- is bonded to four Li1+ and two W+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi4W2 octahedra. The corner-sharing octahedra tilt angles range from 8–10°.