DOI: 10.17188/1714848
title: Materials Data on Li2VF6 by Materials Project

description: Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Li–F bond distances ranging from 2.02–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Li–F bond distances ranging from 2.00–2.36 Å. In the fifth 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 1.93–2.54 Å. In the sixth 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 1.92–2.46 Å. In the seventh 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 1.92–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Li–F bond distances ranging from 1.99–2.38 Å. In the ninth 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 1.89–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Li–F bond distances ranging from 2.00–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.85–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.90–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–F bond distances ranging from 1.95–2.39 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of V–F bond distances ranging from 1.83–1.98 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with two LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.80–2.01 Å. In the seventh V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of V–F bond distances ranging from 1.84–1.97 Å. In the eighth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of V–F bond distances ranging from 1.80–1.95 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the thirty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-seventh F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the thirty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-second F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the forty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the forty-fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the forty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.