DOI: 10.17188/1296091
title: Materials Data on Li6VO5F by Materials Project

description: Li6VO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.82–2.27 Å. The Li–F bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with two LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. The Li–F bond length is 2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There is one shorter (1.88 Å) and two longer (2.00 Å) Li–O bond length. The Li–F bond length is 2.05 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two VO4 tetrahedra, corners with seven LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. The Li–F bond length is 1.92 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.83–2.10 Å. The Li–F bond length is 1.97 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two VO4 tetrahedra, corners with eight LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. The Li–F bond length is 1.90 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with two LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. The Li–F bond length is 2.09 Å. In the eleventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with three LiO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.84–2.09 Å. The Li–F bond length is 1.95 Å. In the twelfth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. The Li–F bond length is 2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with seven LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five LiO3F tetrahedra, corners with seven LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi5 trigonal bipyramids, corners with two OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi4V trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V trigonal pyramids that share corners with five OLi4V trigonal bipyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to five Li1+ atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the fifth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V trigonal pyramids that share corners with five OLi4V trigonal bipyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form OLi4V trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi5 trigonal bipyramids, corners with three equivalent OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Li1+ atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the eighth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4V trigonal bipyramids, corners with three equivalent OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, corners with two OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the second F1- site, F1- is bonded to five Li1+ atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid.