DOE OSTI2020
LiVOF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.90 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.52 Å. In the seventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. The Li–O bond length is 2.25 Å. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. In the second V4+ site, V4+ 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 LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.72 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.11 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.70 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the sixth V4+ site, V4+ 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 LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. In the seventh V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.11 Å. In the eighth V4+ site, V4+ 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 LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There is one shorter (1.71 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one 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 trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one 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 trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.