Materials Data on Li9V8F48 by Materials Project
Li9V8F48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first 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 1.86–2.43 Å. In the second 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 1.92–2.58 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share 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 36–40°. There are a spread of Li–F bond distances ranging from 2.03–2.28 Å. In the fourth 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 47–61°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the fifth 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 53–59°. There are a spread of Li–F bond distances ranging from 1.85–2.03 Å. In the sixth 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 1.90–2.02 Å. In the seventh 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 1.86–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Li–F bond distances ranging from 1.91–2.49 Å. In the ninth 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 1.93–2.01 Å. There are eight inequivalent V+4.88+ sites. In the first V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF4 tetrahedra and edges with two LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. In the second V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.78–1.85 Å. In the third V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. In the fourth V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of V–F bond distances ranging from 1.75–1.94 Å. In the fifth V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the sixth V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.75–1.97 Å. In the seventh V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.76–1.90 Å. In the eighth V+4.88+ site, V+4.88+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.76–1.94 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.88+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V+4.88+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the twenty-first F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V+4.88+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.88+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+4.88+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.88+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.88+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.88+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the thirty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the thirty-third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the thirty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the thirty-fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.88+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V+4.88+ atom. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.88+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V+4.88+ atom. In the thirty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.88+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.88+ atom. In the forty-second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.88+ atom. In the forty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+4.88+ atom. In the forty-fourth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V+4.88+ atom. In the forty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom. In the forty-sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.88+ atom. In the forty-seventh F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V+4.88+ atom. In the forty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.88+ atom.