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DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the triclinic P1 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 LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Li–F bond distances ranging from 1.88–1.97 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 two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. There are ten 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 bent 150 degrees geometry to one Li1+ and one V4+ atom. 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 bent 120 degrees geometry to one Li1+ and one V4+ atom. 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 one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one 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 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–F bond distances ranging from 1.82–1.98 Å. There are five 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 bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.

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 LiVF6 by Materials Project

LiVF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiVF6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.33 Å. V5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.75–1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ 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 LiVF3 by Materials Project

LiVF3 crystallizes in the monoclinic C2/c 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, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 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 six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. There are two shorter (2.07 Å) and four longer (2.19 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with four equivalent LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and edges with two equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ 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 Li3VF6 by Materials Project

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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 six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–F bond lengths. In the third 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 1.95–2.41 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular 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 rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate 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 Li3VF5 by Materials Project

Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the second 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 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.

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 Li2V3F8 by Materials Project

Li2V3F8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.13 Å) and three longer (2.43 Å) Li–F bond lengths. V2+ is bonded to six F1- atoms to form edge-sharing VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent V2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V2+ atoms.

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 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 in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent VF7 pentagonal bipyramids, an edgeedge with one VF7 pentagonal bipyramid, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. V3+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with three equivalent LiF5 trigonal bipyramids, edges with two equivalent VF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of V–F bond distances ranging from 1.89–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, and edges with five FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with four FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, edges with two equivalent FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with three FLi2V2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 150 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 cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with three equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted VF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.11 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 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↗