Materials Data on Li6V3W3O16 by Materials Project

Abstract

Li6V3W3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four WO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.03–2.13 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.97 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.97 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.59 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra and edges with four WO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.13 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the second W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.92–2.08 Å. In the third W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one W+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two W+3.67+ atoms to form distorted OLi2W2 tetrahedra that share corners with two OLi2VW tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and edges with two OLi2VW tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two W+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two W+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one W+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one W+3.67+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and one W+3.67+ atom to form distorted OLi2VW tetrahedra that share corners with two OLi2W2 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and edges with two OLi2VW tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one W+3.67+ atom to form distorted OLi2VW tetrahedra that share corners with two OLi2W2 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and edges with two OLi2VW tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W+3.67+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and one W+3.67+ atom to form distorted OLi2VW tetrahedra that share a cornercorner with one OLi2VW tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi2VW tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and one W+3.67+ atom to form distorted OLi2VW tetrahedra that share a cornercorner with one OLi2VW tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi2VW tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one W+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one W+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one W+3.67+ atom.