DOE OSTI2020
Li2VOF3 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 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.53 Å. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.54 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.61 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 1.90–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Li–F bond distances ranging from 1.90–2.01 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 1.90–2.05 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.53 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.54 Å. In the fourteenth 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 1.91–2.02 Å. In the fifteenth 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 1.90–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.49 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.89 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.13 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.13 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.12 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.12 Å. In the sixth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.91 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.14 Å. In the seventh V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.91 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.12 Å. In the eighth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.90 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.