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DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Li–O bond lengths are 2.18 Å. All Li–F bond lengths are 2.07 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO3F3 octahedra, edges with six equivalent LiO3F3 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent FLi6 octahedra, and edges with nine equivalent OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent OLi3V3 octahedra, edges with six equivalent OLi3V3 octahedra, and edges with six equivalent FLi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent LiO4F2 octahedra, edges with five equivalent VO4F2 octahedra, and edges with seven equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. Both Li–F bond lengths are 2.28 Å. V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent LiO4F2 octahedra, edges with two equivalent VO4F2 octahedra, and edges with ten equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All V–O bond lengths are 2.01 Å. Both V–F bond lengths are 2.10 Å. O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent FLi4V2 octahedra, corners with four equivalent OLi4V2 octahedra, edges with five equivalent FLi4V2 octahedra, and edges with seven equivalent OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. F1- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form FLi4V2 octahedra that share corners with two equivalent FLi4V2 octahedra, corners with four equivalent OLi4V2 octahedra, edges with two equivalent FLi4V2 octahedra, and edges with ten equivalent OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.54 Å. There are one shorter (2.11 Å) and one longer (2.23 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. There are a spread of Li–F bond distances ranging from 2.02–2.09 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. There are a spread of Li–F bond distances ranging from 1.99–2.12 Å. In the fourth 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 1.91–2.62 Å. The Li–F bond length is 2.23 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. There are a spread of Li–F bond distances ranging from 2.04–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are one shorter (1.87 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.47 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Li–O bond distances ranging from 2.22–2.31 Å. There are a spread of Li–F bond distances ranging from 2.03–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three 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 5–13°. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–F bond lengths. There are four 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 three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. The V–F bond length is 2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO3F3 octahedra, edges with two LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) V–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi6 octahedra, corners with two equivalent FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with four OLi6 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.24 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Li–F bond lengths. In the third 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 1.92–2.57 Å. The Li–F bond length is 2.17 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are a spread of Li–F bond distances ranging from 2.02–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Li–O bond distances ranging from 2.25–2.36 Å. There are two shorter (2.02 Å) and one longer (2.05 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.19–2.28 Å. There are a spread of Li–F bond distances ranging from 1.99–2.12 Å. In the seventh 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 1.88–2.25 Å. There are a spread of Li–F bond distances ranging from 2.25–2.55 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 1.90–2.41 Å. Both Li–F bond lengths are 2.12 Å. There are four 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 LiO2F4 octahedra, edges with three LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, edges with three LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) V–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with two OLi3V3 octahedra, corners with two equivalent FLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi6 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. There are two shorter (2.03 Å) and one longer (2.16 Å) Li–F bond lengths. 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 LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.86–2.34 Å. There are a spread of Li–F bond distances ranging from 2.15–2.37 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 1.87–2.45 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. The Li–F bond length is 2.22 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO5F octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. There are one shorter (1.98 Å) and two longer (2.08 Å) Li–F bond lengths. In the seventh 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 1.92–2.52 Å. The Li–F bond length is 2.25 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Li–O bond length is 2.16 Å. There are a spread of Li–F bond distances ranging from 1.97–2.35 Å. There are four 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 six LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. The V–F bond length is 2.22 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO5F octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of V–O bond distances ranging from 1.96–2.02 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5F octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi3V3 octahedra, corners with four FLi6 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two FLi6 octahedra, corners with four OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. There are two shorter (2.07 Å) and one longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are one shorter (1.99 Å) and two longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are one shorter (2.10 Å) and one longer (2.26 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.90–2.42 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.17–2.31 Å. There are a spread of Li–F bond distances ranging from 1.99–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are one shorter (1.89 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.02–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are two shorter (2.05 Å) and one longer (2.10 Å) Li–F bond lengths. In the eighth 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 1.94–2.54 Å. The Li–F bond length is 2.20 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. The V–F bond length is 2.17 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO3F3 octahedra, edges with four LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.96–2.03 Å. Both V–F bond lengths are 2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two FLi3V3 octahedra, corners with four OLi6 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi6 octahedra, corners with four FLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

36 MATERIALS SCIENCE↗