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DOE OSTI2020

Materials Data on LiV2F6 by Materials Project

LiV2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent VF6 octahedra and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.06 Å) and four longer (2.09 Å) Li–F bond lengths. V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.03 Å) and four longer (2.05 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 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 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–F bond distances ranging from 1.87–1.93 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share a cornercorner with one LiF6 octahedra, corners with three VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 47–84°. There are a spread of Li–F bond distances ranging from 1.97–2.15 Å. In the fifth 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 LiF5 square pyramid, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.64 Å. In the seventh 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 1.89–2.34 Å. In the eighth 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 1.92–2.11 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 1.90–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the eleventh 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, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Li–F bond distances ranging from 1.99–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four VF6 octahedra, and a cornercorner with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. There are six 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 an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF5 square pyramid and corners with two LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one LiF5 square pyramid, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.82–1.96 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF5 square pyramid and corners with two LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.84–1.97 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, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–F bond distances ranging from 1.82–1.93 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two 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 3-coordinate geometry to three Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. 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 bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VF6 by Materials Project

Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6VF8 by Materials Project

Li6VF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Li–F bond lengths are 2.10 Å. V2+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All V–F bond lengths are 2.07 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V2+ atom to form FLi4V square pyramids that share corners with nine equivalent FLi4V square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4V square pyramids. In the second F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4V square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5VF8 by Materials Project

Li5VF8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent VF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.98 Å) and four longer (2.04 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with ten LiF6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V3+ atom to form a mixture of corner and edge-sharing FLi4V square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF5 by Materials Project

Li2VF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent VF6 octahedra and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Li–F bond distances ranging from 1.82–2.02 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with two equivalent VF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Li–F bond distances ranging from 1.93–2.06 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–F bond distances ranging from 1.88–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VF6 by Materials Project

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second 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 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 pentagonal pyramid, edges with three equivalent VF6 octahedra, an edgeedge with one LiF6 pentagonal pyramid, and a faceface with one LiF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 pentagonal pyramids, edges with three equivalent LiF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. 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 rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2F7 by Materials Project

LiV2F7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.10 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.01–2.11 Å. In the second V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.03–2.07 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2F7 by Materials Project

LiV2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form distorted VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.86–2.20 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF4 by Materials Project

Li2VF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two 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 1.82–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five equivalent VF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–74°. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with five equivalent LiF4 trigonal pyramids, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF4 by Materials Project

Li2VF4 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 LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–F bond distances ranging from 1.86–1.93 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share edges with six LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.87–1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two 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 distorted T-shaped geometry to two 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 T-shaped geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF3 by Materials Project

LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.97 Å) and three longer (2.28 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.13 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF4 by Materials Project

LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 2.00–2.11 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–F bond distances ranging from 1.92–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF5 by Materials Project

Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra 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 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF3 by Materials Project

LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.48 Å. V2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–F bond distances ranging from 2.12–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF4 by Materials Project

LiVF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.91 Å) and two longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of V–F bond distances ranging from 1.91–2.01 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV8F33 by Materials Project

LiV8F33 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two LiV8F33 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of V–F bond distances ranging from 1.74–2.00 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 29–33°. There are a spread of V–F bond distances ranging from 1.75–2.03 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of V–F bond distances ranging from 1.75–2.03 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–F bond distances ranging from 1.77–2.07 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of V–F bond distances ranging from 1.77–2.06 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of V–F bond distances ranging from 1.74–2.00 Å. In the seventh V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of V–F bond distances ranging from 1.74–2.00 Å. In the eighth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of V–F bond distances ranging from 1.75–2.03 Å. There are thirty-three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. 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 two V4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. 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 bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗