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DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.31 Å. There are a spread of Li–F bond distances ranging from 1.93–2.17 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There is one shorter (1.71 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.

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 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 Li3V2(OF)3 by Materials Project

Li3V2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.35 Å. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 1.93–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.95 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent VO4F trigonal bipyramids, and edges with six equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the second V3+ site, V3+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three equivalent VO6 octahedra and corners with six equivalent VO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of V–O bond distances ranging from 1.89–1.94 Å. The V–F bond length is 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form OLiV3 tetrahedra that share corners with three equivalent FLi4 tetrahedra, corners with six equivalent OLiV3 tetrahedra, corners with three equivalent OV4 trigonal pyramids, and edges with three equivalent OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share a cornercorner with one FLi3V tetrahedra, corners with three equivalent OLiV3 tetrahedra, corners with six equivalent OV4 trigonal pyramids, and edges with three equivalent OLiV3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ atoms to form corner-sharing FLi4 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with nine FLi4 tetrahedra and a cornercorner with one OV4 trigonal pyramid. In the third F1- site, F1- is bonded to four Li1+ atoms to form FLi4 tetrahedra that share corners with three equivalent OLiV3 tetrahedra and corners with nine FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VOF5 by Materials Project

Li3VOF5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.45 Å. V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. O2- is bonded in a 3-coordinate geometry to four Li1+ and one V4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate 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 to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.93–2.70 Å. V4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.89–2.01 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(OF)2 by Materials Project

LiV(OF)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are one shorter (2.06 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.14 Å. There are one shorter (1.88 Å) and one longer (2.12 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. Both V–F bond lengths are 1.88 Å. In the third V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. Both V–O bond lengths are 1.76 Å. There is two shorter (1.82 Å) and two longer (2.09 Å) V–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6VO5F by Materials Project

Li6VO5F 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 to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.82–2.27 Å. The Li–F bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with two LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. The Li–F bond length is 2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There is one shorter (1.88 Å) and two longer (2.00 Å) Li–O bond length. The Li–F bond length is 2.05 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two VO4 tetrahedra, corners with seven LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. The Li–F bond length is 1.92 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.83–2.10 Å. The Li–F bond length is 1.97 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two VO4 tetrahedra, corners with eight LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. The Li–F bond length is 1.90 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with two LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. The Li–F bond length is 2.09 Å. In the eleventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with three LiO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.84–2.09 Å. The Li–F bond length is 1.95 Å. In the twelfth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with two VO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. The Li–F bond length is 2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with seven LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five LiO3F tetrahedra, corners with seven LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi5 trigonal bipyramids, corners with two OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi4V trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V trigonal pyramids that share corners with five OLi4V trigonal bipyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to five Li1+ atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the fifth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V trigonal pyramids that share corners with five OLi4V trigonal bipyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form OLi4V trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi5 trigonal bipyramids, corners with three equivalent OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Li1+ atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the eighth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4V trigonal bipyramids, corners with three equivalent OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one V5+ atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4V trigonal bipyramids, corners with two OLi3V trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid. In the second F1- site, F1- is bonded to five Li1+ atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4V trigonal bipyramids, and an edgeedge with one OLi3V trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. The Li–O bond length is 2.06 Å. There is two shorter (1.88 Å) and one longer (1.99 Å) Li–F bond length. V4+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with two equivalent VO2F4 octahedra. There is one shorter (1.74 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.86–2.11 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.

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 Li3V4O11F by Materials Project

Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5O9F by Materials Project

Li4V5O9F 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 O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. The Li–F bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.79–2.47 Å. The V–F bond length is 2.57 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are one shorter (1.96 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.46 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V2OF11 by Materials Project

Li6V2OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two F1- atoms. There is one shorter (1.73 Å) and one longer (2.17 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.65–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.54 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.57 Å. There are a spread of V–F bond distances ranging from 1.69–1.98 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 2.29 Å. There are a spread of V–F bond distances ranging from 1.76–2.37 Å. O2- is bonded in a 1-coordinate geometry to two V+3.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.50+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V+3.50+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+3.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+3.50+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V+3.50+ atom. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O3F by Materials Project

LiV2O3F is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with six VO5F octahedra and edges with three VO5F octahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. The Li–F bond length is 1.95 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four equivalent VO4F2 octahedra, corners with two equivalent LiO3F trigonal pyramids, edges with four VO5F octahedra, and edges with two equivalent LiO3F trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. The V–F bond length is 2.25 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO5F octahedra, corners with four equivalent LiO3F trigonal pyramids, edges with two equivalent VO5F octahedra, and an edgeedge with one LiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. There are one shorter (2.11 Å) and one longer (2.18 Å) V–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are five 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth 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 Li3V2(O2F)2 by Materials Project

Li3V2(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.34–2.54 Å. There are a spread of Li–F bond distances ranging from 1.86–2.03 Å. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–O bond distances ranging from 2.36–2.46 Å. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. There are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with two equivalent LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four LiO3F3 octahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with two equivalent LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with five OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the second O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, a cornercorner with one FLi5 trigonal bipyramid, edges with nine OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with four OLi2V3 square pyramids, corners with three equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three equivalent OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, corners with six OLi2V3 square pyramids, edges with two equivalent OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.03–2.07 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.02–2.11 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 LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.03–2.06 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.10 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.00–2.11 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The V–O bond length is 1.86 Å. There are two shorter (2.04 Å) and three longer (2.06 Å) V–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are fifteen 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. 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 planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF3 by Materials Project

Li2VOF3 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and edges with three VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Li–O bond lengths are 2.19 Å. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. 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 1.91–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 1.93 Å. There are two shorter (2.34 Å) and two longer (2.58 Å) Li–F bond lengths. 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 1.90–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share edges with two equivalent LiO2F4 octahedra and edges with two equivalent VO2F4 octahedra. Both V–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, an edgeedge with one LiO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.08 Å. O2- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V8O13F3 by Materials Project

Li4V8O13F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. The Li–F bond length is 2.03 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are one shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. The Li–F bond length is 2.05 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. The Li–F bond length is 2.04 Å. There are eight inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. The V–F bond length is 2.27 Å. In the second V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) V–F bond lengths. In the third V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.19 Å. In the fourth V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. The V–F bond length is 2.20 Å. In the fifth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. In the sixth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 2.03–2.13 Å. In the seventh V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) V–F bond lengths. In the eighth V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) V–O bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) V–F bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms.

36 MATERIALS SCIENCE↗