Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “F-Li-O-V”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li11V6O5F19 by Materials Project

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 1.92–2.46 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 (2.06 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.35 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three VOF5 octahedra and an edgeedge with one VOF5 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.64 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.27 Å. There are a spread of Li–F bond distances ranging from 1.92–2.08 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 (1.99 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.48 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.32 Å. There are a spread of Li–F bond distances ranging from 1.88–2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.42 Å. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.46 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.46 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 1.91–2.05 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–49°. The V–O bond length is 1.92 Å. There are a spread of V–F bond distances ranging from 1.95–2.07 Å. In the second 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 36–50°. There is one shorter (1.94 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.09 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–49°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.20 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 equivalent VO2F4 octahedra and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–50°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.09 Å. In the fifth 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 37–50°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.10 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 36–50°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three 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 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. 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 to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with two FLi2V2 trigonal pyramids and an edgeedge with one FLi3V trigonal pyramid. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form corner-sharing FLi3V tetrahedra. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share a cornercorner with one FLi3V tetrahedra, corners with three equivalent FLi2V2 trigonal pyramids, and an edgeedge with one FLi3V trigonal pyramid. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF4 by Materials Project

Li2VOF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–1.97 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both V–O bond lengths are 1.83 Å. There is two shorter (1.92 Å) and two longer (2.01 Å) V–F bond length. O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V6O5F19 by Materials Project

Li5V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the second 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 1.88–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and four F1- atoms. The Li–O bond length is 2.53 Å. There are a spread of Li–F bond distances ranging from 1.86–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.88–2.42 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There is one shorter (1.72 Å) and one longer (2.03 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.85–2.10 Å. In the second V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.82–1.96 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 27–41°. There is one shorter (1.70 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.85–2.01 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 27–41°. There is one shorter (1.70 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.81–2.02 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 32–37°. There is one shorter (1.72 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.86–2.15 Å. In the sixth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. The V–O bond length is 1.72 Å. There are a spread of V–F bond distances ranging from 1.89–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two 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 single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 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 bent 150 degrees geometry to two V4+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2(OF)3 by Materials Project

LiV2(OF)3 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. There are a spread of Li–F bond distances ranging from 2.01–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. There are a spread of Li–F bond distances ranging from 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. There are two shorter (1.99 Å) and one longer (2.48 Å) Li–F bond lengths. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of V–O bond distances ranging from 1.79–1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.10 Å. In the second V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of V–O bond distances ranging from 1.73–1.94 Å. There are two shorter (2.02 Å) and one longer (2.13 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of V–O bond distances ranging from 1.75–2.00 Å. There are a spread of V–F bond distances ranging from 1.99–2.19 Å. In the fourth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of V–O bond distances ranging from 1.72–1.93 Å. There are a spread of V–F bond distances ranging from 1.97–2.22 Å. In the fifth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of V–O bond distances ranging from 1.77–1.96 Å. There are a spread of V–F bond distances ranging from 2.00–2.10 Å. In the sixth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There is one shorter (1.71 Å) and two longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the VF4 sheet, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4(OF3)3 by Materials Project

Li3V4(OF3)3 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 in a 2-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 2.28 Å. There is one shorter (1.71 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.15 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.91 Å) and two longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.57 Å. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.82–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.94 Å) and two longer (2.28 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.18 Å. The Li–O bond length is 1.70 Å. There are one shorter (2.04 Å) and two longer (2.18 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.43 Å. There are a spread of Li–F bond distances ranging from 1.92–2.45 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.71–2.43 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.46 Å. There are sixteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted pentagonal bipyramidal geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 1.99 Å. There are a spread of V–F bond distances ranging from 1.92–2.63 Å. In the second V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.83–2.52 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.95–2.62 Å. In the fifth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to one O2- and two F1- atoms. The V–O bond length is 2.52 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) V–F bond length. In the sixth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the seventh V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) V–F bond length. In the eighth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.53 Å. In the ninth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) V–F bond length. In the tenth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the eleventh V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.92–2.61 Å. In the twelfth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) V–F bond length. In the thirteenth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (2.05 Å) V–O bond length. There is one shorter (1.90 Å) and one longer (1.92 Å) V–F bond length. In the fourteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.93–2.61 Å. In the fifteenth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the sixteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.93 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ and one F1- atom. The O–F bond length is 2.63 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.76 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.73 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two V3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one F1- atom. The F–F bond length is 2.29 Å. In the twenty-eighth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the thirtieth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+, one V3+, three O2-, and one F1- atom. In the thirty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF3 by Materials Project

Li2VOF3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. 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 (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.57 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Li–F bond distances ranging from 1.90–2.04 Å. In the fourth 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 (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.60 Å. There are two 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 equivalent VO2F4 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.13 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 equivalent VO2F4 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.08–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are six 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 distorted tetrahedral 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 distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4O11F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O3F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 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 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.95–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–F bond distances ranging from 1.85–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.05 Å) and one longer (2.35 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–F bond distances ranging from 1.89–2.14 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 1.92–2.04 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 1.89–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share corners with two VF6 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. The Li–O bond length is 2.19 Å. There are a spread of Li–F bond distances ranging from 1.89–2.23 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of V–F bond distances ranging from 2.04–2.18 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 equivalent VO2F4 octahedra and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.80 Å) and one longer (1.87 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.91–2.07 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of V–F bond distances ranging from 1.90–2.06 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 equivalent VO2F4 octahedra and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–42°. There are one shorter (1.98 Å) and one longer (2.04 Å) V–O bond lengths. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with two LiF4 tetrahedra, and a cornercorner with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of V–F bond distances ranging from 1.89–2.03 Å. There are two 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. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two 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 bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. 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 distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(OF)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO3F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗