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DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 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 in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.65 Å. In the second 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 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.59 Å. In the fourth 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 1.89–2.50 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form a mixture of distorted corner and edge-sharing VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.99–2.20 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form distorted VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.93 Å. There are a spread of V–F bond distances ranging from 1.94–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.94 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. 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 to three Li1+ and one V3+ atom to form FLi3V tetrahedra that share corners with three FLi2V2 tetrahedra, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three 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 to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with four FLi2V2 tetrahedra and edges with two FLi3V tetrahedra. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms.

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 four 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 2.67 Å. There are a spread of Li–F bond distances ranging from 1.92–2.34 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, edges with two VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 1.99–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.48 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 2.09 Å. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with two VOF6 pentagonal bipyramids, corners with two equivalent LiF6 pentagonal pyramids, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. 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 third V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 2.00–2.38 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three V3+ atoms. There are eleven 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 to two Li1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. 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 to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with four FLi2V2 trigonal pyramids and an edgeedge with one FLi3V tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with three FLi3V tetrahedra, corners with two equivalent FLi2V2 trigonal pyramids, and an edgeedge with one FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to three V3+ atoms.

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 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.49 Å. There are a spread of Li–F bond distances ranging from 1.93–2.29 Å. In the fourth 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 1.88–2.42 Å. In the fifth 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 1.92–2.07 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.50 Å. There are a spread of Li–F bond distances ranging from 1.93–2.28 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 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.36 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 1.88–2.41 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 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 31–37°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of V–F bond distances ranging from 1.93–2.04 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 bent 150 degrees geometry to 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 non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. 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 distorted trigonal planar geometry to two 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 in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms.

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 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 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the second 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 47–70°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.55 Å. In the fourth 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 1.84–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.10 Å. In the sixth 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 47–76°. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.99 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.54 Å. In the eighth 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 1.89–2.53 Å. There are six 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 two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.85 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.15 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 36–43°. There are a spread of V–F bond distances ranging from 1.93–2.04 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 and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.91–2.03 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, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.86 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.17 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.92–2.07 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 a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.97–2.05 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 distorted see-saw-like 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 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two 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. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar 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 bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V3+ atom. 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 distorted T-shaped geometry to two Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V3OF11 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

36 MATERIALS SCIENCE↗