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DOE OSTI2020

Materials Data on Li2V2O5F2 by Materials Project

Li2V2O5F2 crystallizes in the triclinic P-1 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 distorted LiO2F2 tetrahedra that share corners with five VO4F trigonal bipyramids. There are one shorter (2.02 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (2.03 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. The Li–F bond length is 1.99 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share a cornercorner with one LiO2F2 tetrahedra, a cornercorner with one VO4F trigonal bipyramid, and an edgeedge with one VO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.94 Å. The V–F bond length is 1.94 Å. In the second V5+ site, V5+ is bonded to four O2- and one F1- atom to form VO4F trigonal bipyramids that share corners with four equivalent LiO2F2 tetrahedra, a cornercorner with one VO4F trigonal bipyramid, and an edgeedge with one VO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. The V–F bond length is 1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(O2F)2 by Materials Project

Li3V2(O2F)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 2.33–2.44 Å. There is one shorter (1.92 Å) and two longer (2.00 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with six equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.31 Å) and two longer (2.45 Å) Li–O bond lengths. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. There are two 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 equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. There are three 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, 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. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with four OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, edges with four equivalent OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with three equivalent FLi5 trigonal bipyramids, edges with nine OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the second F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with three equivalent OLi3V3 octahedra, corners with four OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(O2F)2 by Materials Project

Li3V2(O2F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.32–2.51 Å. There are a spread of Li–F bond distances ranging from 1.90–1.99 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 LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.34–2.49 Å. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.54 Å. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.57 Å. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.31 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.29–2.36 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the seventh 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 five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.22–2.46 Å. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the eighth 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 2.28–2.56 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three LiO3F3 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six 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 three LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of V–O bond distances ranging from 1.92–2.01 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 four LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with five OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with three OLi2V3 square pyramids, edges with four OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with two OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. 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 FLi5 square pyramid, corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with two equivalent FLi5 trigonal bipyramids, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with six OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with two OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with two equivalent FLi5 trigonal bipyramids, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh 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 FLi5 square pyramids, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two equivalent OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with seven OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with two OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth 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, a cornercorner with one FLi5 square pyramid, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with two OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–28°. In the second F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with five OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equi

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 five 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 2.46–2.55 Å. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.46–2.56 Å. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.13 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 two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 2.00–2.09 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 two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 2.07 Å. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There is one shorter (1.67 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. 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 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 distorted trigonal planar geometry to two Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the monoclinic C2 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. All Li–F bond lengths are 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. 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 39–42°. There is one shorter (1.70 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VO3F by Materials Project

Li3VO3F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. There are one shorter (2.00 Å) and one longer (2.29 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO4F2 octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. The Li–F bond length is 2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two LiO4F2 octahedra, corners with four equivalent VO5F octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Li–F bond lengths. V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4F2 octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of V–O bond distances ranging from 1.80–2.01 Å. The V–F bond length is 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V4+ atoms to form OLi4V2 octahedra that share corners with two OLi5V octahedra, corners with four equivalent FLi5V octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to five Li1+ and one V4+ atom to form OLi5V octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V4+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. F1- is bonded to five Li1+ and one V4+ atom to form FLi5V octahedra that share corners with six OLi4V2 octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF7 by Materials Project

LiV2OF7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and four F1- atoms to form corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.81–1.91 Å. In the second V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.80 Å. There are a spread of V–F bond distances ranging from 1.79–2.06 Å. O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. There are seven 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 distorted bent 120 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VO3F2 by Materials Project

Li4VO3F2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Li4VO3F2 ribbon oriented in the (4, 7, 1) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.91 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.96 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.78 Å. The Li–F bond length is 1.86 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 2.02 Å. The Li–F bond length is 1.80 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (2.11 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.93 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The V–O bond length is 1.61 Å. The V–F bond length is 1.97 Å. In the second V4+ site, V4+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.80 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3O5F3 by Materials Project

LiV3O5F3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of V–O bond distances ranging from 1.74–2.00 Å. There are one shorter (2.03 Å) and one longer (2.14 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. There are one shorter (2.01 Å) and one longer (2.09 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the orthorhombic Pna2_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 four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 2.04–2.22 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.68 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.00 Å. O2- is bonded in a 1-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 distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7VO5F by Materials Project

Li7VO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Li–O bond distances ranging from 1.84–2.00 Å. The Li–F bond length is 1.88 Å. In the third Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO5F octahedra, edges with three equivalent VO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.07–2.51 Å. The Li–F bond length is 2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO5F octahedra, edges with three equivalent VO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.48 Å. The Li–F bond length is 2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 15–64°. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. The Li–F bond length is 1.91 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. The Li–F bond length is 1.94 Å. V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with six LiO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. The V–F bond length is 2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OLi5V octahedra. In the second O2- site, O2- is bonded to six Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OLi6V pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V4+ atom. F1- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF4 by Materials Project

Li2VOF4 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 2.08 Å. There are a spread of Li–F bond distances ranging from 1.89–2.65 Å. In the second Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share a cornercorner with one VF5 square pyramid, corners with two VO2F3 trigonal bipyramids, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one VF5 square pyramid. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 1.94–2.28 Å. In the third Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form LiOF4 trigonal bipyramids that share a cornercorner with one VF5 square pyramid, corners with two VOF4 trigonal bipyramids, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one VOF4 trigonal bipyramid. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 1.93–2.09 Å. In the fourth 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 1.88–2.23 Å. In the fifth 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 1.88–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 1.99–2.27 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.16 Å. There are a spread of Li–F bond distances ranging from 1.92–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one VF5 square pyramid, corners with two LiOF4 trigonal bipyramids, and corners with three VO2F3 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted VOF4 trigonal bipyramids that share a cornercorner with one LiOF4 trigonal bipyramid. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.92–1.97 Å. In the second V4+ site, V4+ is bonded to two O2- and three F1- atoms to form VO2F3 trigonal bipyramids that share a cornercorner with one LiOF4 trigonal bipyramid and corners with two equivalent LiF4 trigonal pyramids. There is one shorter (1.65 Å) and one longer (1.67 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.00 Å. In the third V4+ site, V4+ is bonded to five F1- atoms to form VF5 square pyramids that share corners with two LiOF4 trigonal bipyramids, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one LiOF4 trigonal bipyramid. There are a spread of V–F bond distances ranging from 1.90–1.97 Å. In the fourth V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted VOF4 trigonal bipyramids that share corners with two LiOF4 trigonal bipyramids, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.92–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the sixteenth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted edge-sharing FLi3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 crystallizes in the monoclinic P2_1/c 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 2.33 Å. There are a spread of Li–F bond distances ranging from 1.91–2.73 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 42–48°. There is one shorter (1.74 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.91–2.02 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 water-like geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V4O11F by Materials Project

Li7V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. The Li–F bond length is 2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. The Li–F bond length is 1.96 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–F bond length is 2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. The V–F bond length is 2.15 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. The V–F bond length is 2.18 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, and edges with four OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–5°. In the third O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with three OLi3V2 square pyramids, and edges with two equivalent OLi3V2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with seven OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with three OLi3V2 square pyramids, corners with two equivalent OLi3V2 trigonal bipyramids, edges with four OLi4V2 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with five OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–17°. In the eighth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 trigonal bipyramids that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 16–21°. In the ninth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with five OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with three OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with five OLi4V2 octahedra, and edges with five OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with three OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with six OLi4V2 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. F1- is bonded in a 5-coordinate geometry to three Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVOF3 by Materials Project

LiVOF3 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.27 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 32–46°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. 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 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V2O5F2 by Materials Project

Li6V2O5F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with three equivalent VO4F2 octahedra, corners with four LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with three VO4F2 octahedra, and edges with five LiO4F square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. The Li–F bond length is 2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F square pyramids that share corners with four LiO4F square pyramids, corners with four equivalent LiO4F trigonal bipyramids, edges with four VO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. The Li–F bond length is 2.18 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. There are one shorter (2.24 Å) and one longer (2.44 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 square pyramids that share corners with six LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with four VO4F2 octahedra, and edges with four LiO4F square pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.20 Å) and one longer (2.49 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F square pyramids that share corners with six LiO4F square pyramids, corners with two equivalent LiO4F trigonal bipyramids, edges with four VO4F2 octahedra, and edges with four LiO4F square pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. The Li–F bond length is 2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with eight LiO4F square pyramids, edges with four VO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. The Li–F bond length is 2.22 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with three equivalent VO4F2 octahedra, corners with three equivalent LiO4F square pyramids, an edgeedge with one VO4F2 octahedra, edges with nine LiO4F square pyramids, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with three equivalent VO4F2 octahedra, an edgeedge with one VO4F2 octahedra, edges with six LiO4F square pyramids, and edges with three equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one V3+ atom to form OLi5V octahedra that share corners with three equivalent FLi4V2 octahedra, edges with three FLi4V2 octahedra, and edges with eight OLi5V octahedra. The corner-sharing octahedra tilt angles range from 6–19°. In the second O2- site, O2- is bonded to five Li1+ and one V3+ atom to form OLi5V octahedra that share corners with three equivalent OLi4V2 octahedra, edges with four FLi4V2 octahedra, and edges with seven OLi5V octahedra. The corner-sharing octahedra tilt angles range from 10–23°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six FLi4V2 octahedra, edges with two FLi4V2 octahedra, and edges with eight OLi5V octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the fourth O2- site, O2- is bonded to four Li1+ and two V3+ atoms to form OLi4V2 octahedra that share corners with six OLi5V octahedra, edges with four FLi4V2 octahedra, and edges with six OLi5V octahedra. The corner-sharing octahedra tilt angles range from 9–24°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with three equivalent OLi4V2 octahedra, corners with three equivalent FLi4V2 octahedra, edges with three FLi4V2 octahedra, and edges with seven OLi5V octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two V3+ atoms to form distorted FLi4V2 octahedra that share corners with six OLi5V octahedra, edges with two equivalent FLi4V2 octahedra, and edges with eight OLi5V octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the second F1- site, F1- is bonded to four Li1+ and two V3+ atoms to form distorted FLi4V2 octahedra that share corners with six OLi4V2 octahedra, edges with two equivalent FLi4V2 octahedra, and edges with eight OLi5V octahedra. The corner-sharing octahedra tilt angles range from 3–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2OF7 by Materials Project

Li4V2OF7 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 six F1- atoms to form LiF6 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four VOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.06–2.11 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 LiOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four VOF5 octahedra. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.05–2.17 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six LiF6 octahedra and corners with six VOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF6 octahedra and corners with six VOF5 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent VOF5 octahedra, and edges with four LiF6 octahedra. The V–O bond length is 2.02 Å. There are a spread of V–F bond distances ranging from 2.09–2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent VOF5 octahedra, and edges with four LiF6 octahedra. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.02–2.13 Å. O2- is bonded to two Li1+ and two V+2.50+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with seven FLi3V trigonal pyramids. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V+2.50+ atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent OLi2V2 trigonal pyramids, corners with two FLi2V2 trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two V+2.50+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two FLi3V trigonal pyramids, corners with three equivalent OLi2V2 trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two V+2.50+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent OLi2V2 trigonal pyramids, corners with two FLi3V trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom.

36 MATERIALS SCIENCE↗