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DOE OSTI2020

Materials Data on Li4Co5O9F by Materials Project

Li4Co5O9F 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 O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with six CoO6 octahedra, edges with four LiO5F octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. The Li–F bond length is 1.94 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–26°. There are a spread of Li–O bond distances ranging from 2.07–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO5F octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the second Co3+ site, Co3+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with four LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. The Co–F bond length is 2.27 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four LiO5F octahedra, edges with three equivalent LiO5F octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Co–O bond distances ranging from 2.00–2.22 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO5F octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.92–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi2Co3 square pyramid, and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co3+ atoms to form OLi2Co3 square pyramids that share corners with three OLi3Co3 octahedra, edges with five OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with three OLi3Co3 octahedra, corners with two equivalent OLi2Co3 square pyramids, edges with seven OLi3Co3 octahedra, and edges with three equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form distorted OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with three OLi3Co3 octahedra, corners with two equivalent OLi2Co3 square pyramids, edges with seven OLi3Co3 octahedra, and edges with three equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Co3+ atoms to form OLi2Co3 square pyramids that share corners with three OLi3Co3 octahedra, edges with five OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–19°. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co3+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi2Co3 square pyramid, and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoOF2 by Materials Project

LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo3(OF3)2 by Materials Project

LiCo3(OF3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–F bond distances ranging from 1.95–2.07 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoO2F4 octahedra, and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Co–O bond lengths are 1.94 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six CoO2F4 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.86 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.95–2.03 Å. O2- is bonded in a distorted trigonal planar geometry to three Co3+ 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 Co3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Co6O5F11 by Materials Project

Li6Co6O5F11 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiOF5 octahedra and corners with eleven CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiOF5 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.20 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF6 octahedra and corners with eight CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with five LiF6 octahedra and corners with seven CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoOF5 octahedra. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.06–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiOF5 octahedra and corners with ten CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. There are six inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are two shorter (2.03 Å) and one longer (2.04 Å) Co–O bond lengths. There are two shorter (2.11 Å) and one longer (2.16 Å) Co–F bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiOF5 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are a spread of Co–F bond distances ranging from 2.19–2.25 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six LiO4 tetrahedra, edges with three LiF6 octahedra, and edges with three CoOF5 octahedra. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 2.01–2.13 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. There are a spread of Co–F bond distances ranging from 2.13–2.18 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. There are a spread of Co–F bond distances ranging from 2.12–2.17 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six LiO4 tetrahedra, edges with three LiF6 octahedra, and edges with three CoOF5 octahedra. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.01–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co+2.50+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+2.50+ atom. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+2.50+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co+2.50+ atoms. In the eighth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra. In the ninth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the tenth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo3OF5 by Materials Project

LiCo3OF5 is Ilmenite-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 one O2- and five F1- atoms to form LiOF5 octahedra that share corners with four CoO2F4 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with five CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with five CoOF5 octahedra, edges with four CoO2F4 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. The Li–O bond length is 2.02 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 five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with four CoO2F4 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–65°. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.04–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with four CoO2F4 octahedra, corners with two CoOF5 pentagonal pyramids, and edges with five CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.00–2.37 Å. There are twelve inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with three CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.30 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.09–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–62°. There is one shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.16–2.31 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.05–2.22 Å. In the sixth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Co–F bond distances ranging from 2.00–2.13 Å. In the seventh Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.10–2.29 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–F bond distances ranging from 2.02–2.11 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.06–2.24 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.10–2.22 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Co–F bond distances ranging from 2.02–2.13 Å. In the twelfth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–63°. The Co–O bond length is 1.96 Å. There are a spread of Co–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, and edges with three FLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the second F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share a cornercorner with one FLiCo3 tetrahedra, corners with two OLiCo3 tetrahedra, corners with nine FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, edges with two FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fifth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eleventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedg

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Materials Data on Li2CoOF2 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

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Materials Data on Li4CoO3F 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

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Materials Data on Li2CoOF3 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

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Materials Data on Li3CoOF3 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

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Materials Data on Li2CoOF3 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

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Materials Data on Li5CoO3F 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

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Materials Data on Li7Co(OF)3 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

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Materials Data on LiCo5O7F 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

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Materials Data on Li5Co5O9F 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

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Materials Data on LiCo2OF3 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

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Materials Data on Li2Co4O7F 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

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Materials Data on Li3CoO2F 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

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Materials Data on Li5CoOF5 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

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