Materials Data on Li7W5O16 by Materials Project

Abstract

Li7W5O16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO6 octahedra, corners with four WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with five WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four WO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one WO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of W–O bond distances ranging from 1.88–2.24 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.80–2.18 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of W–O bond distances ranging from 1.96–2.12 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one W5+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form distorted corner-sharing OLi2W2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three W5+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms.