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DOE OSTI2020

Materials Data on Li2Co4OF8 by Materials Project

Li2Co4OF8 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoOF5 octahedra, edges with three equivalent CoF6 octahedra, and a faceface with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Li–F bond distances ranging from 2.02–2.14 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoOF5 octahedra, edges with three equivalent CoOF5 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with six CoF6 octahedra, edges with three equivalent LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Co–O bond length is 1.98 Å. There are a spread of Co–F bond distances ranging from 2.05–2.26 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three equivalent CoF6 octahedra, corners with six LiF6 octahedra, edges with three equivalent CoOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.07–2.27 Å. In the third Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three equivalent LiOF5 octahedra, corners with six CoOF5 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Co–F bond distances ranging from 2.00–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with three equivalent CoOF5 octahedra, corners with six LiOF5 octahedra, edges with three equivalent CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. The Co–O bond length is 1.92 Å. There are a spread of Co–F bond distances ranging from 2.03–2.27 Å. O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with six FLi2Co2 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with two equivalent OLiCo3 trigonal pyramids, corners with six FLi2Co2 trigonal pyramids, and edges with three 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 corners with two equivalent OLiCo3 trigonal pyramids, corners with six FLi2Co2 trigonal pyramids, and edges with two FLi2Co2 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with two equivalent OLiCo3 trigonal pyramids, corners with eight FLi2Co2 trigonal pyramids, and edges with two FLi2Co2 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 six FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with two FLiCo3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with six FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCo2OF3 by Materials Project

LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, and edges with six equivalent CoO2F4 octahedra. There are three shorter (2.02 Å) and three longer (2.08 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. The Li–O bond length is 1.96 Å. All Li–F bond lengths are 1.97 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent CoO2F4 octahedra. There is one shorter (1.96 Å) and one longer (2.01 Å) Co–O bond length. There are two shorter (2.15 Å) and two longer (2.19 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to one O2- and three equivalent F1- atoms to form CoOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Co–O bond length is 1.90 Å. All Co–F bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCo2OF3 by Materials Project

LiCo2OF3 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 one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.04–2.13 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 CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO3F3 octahedra, and edges with four LiOF5 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.23 Å. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO3F3 octahedra, and edges with four LiOF5 octahedra. Both Co–O bond lengths are 1.98 Å. There are a spread of Co–F bond distances ranging from 2.14–2.20 Å. In the third Co2+ site, Co2+ is bonded to one O2- and three F1- atoms to form CoOF3 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 1.99–2.09 Å. In the fourth Co2+ site, Co2+ is bonded to one O2- and three F1- atoms to form CoOF3 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Co–O bond length is 1.87 Å. There are a spread of Co–F bond distances ranging from 1.97–2.03 Å. In the fifth Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO2F4 octahedra, and edges with four LiOF5 octahedra. There are one shorter (1.99 Å) and two longer (2.04 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.19–2.25 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO2F4 octahedra, and edges with four LiOF5 octahedra. The Co–O bond length is 1.91 Å. There are a spread of Co–F bond distances ranging from 2.09–2.17 Å. In the seventh Co2+ site, Co2+ is bonded to two O2- and two F1- atoms to form CoO2F2 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There is one shorter (1.91 Å) and one longer (1.94 Å) Co–O bond length. There are one shorter (2.03 Å) and one longer (2.08 Å) Co–F bond lengths. In the eighth Co2+ site, Co2+ is bonded to four F1- atoms to form CoF4 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Co–F bond distances ranging from 1.94–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Co2+ atoms. In the eleventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the twelfth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCoOF2 by Materials Project

LiCoOF2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiO2F4 octahedra, corners with three CoOF5 octahedra, and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. In the second Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share a cornercorner with one CoO2F4 octahedra, corners with three LiF4 tetrahedra, corners with two equivalent CoO4F trigonal bipyramids, edges with two equivalent LiO2F4 octahedra, and edges with three CoO2F4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.33 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with two equivalent CoOF5 octahedra, corners with three LiO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one CoO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–74°. The Li–O bond length is 2.02 Å. There is two shorter (1.87 Å) and one longer (1.92 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share a cornercorner with one CoO2F4 octahedra, corners with three LiF4 tetrahedra, corners with two equivalent CoO4F trigonal bipyramids, edges with two equivalent LiO2F4 octahedra, and edges with two CoOF5 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.19 Å) and one longer (2.30 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.99–2.11 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.79 Å) and one longer (1.87 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.96–2.08 Å. In the second Co3+ site, Co3+ is bonded to four O2- and one F1- atom to form distorted CoO4F trigonal bipyramids that share corners with three CoOF5 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one LiOF3 tetrahedra, and an edgeedge with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–73°. There are a spread of Co–O bond distances ranging from 1.78–1.95 Å. The Co–F bond length is 2.10 Å. In the third Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share a cornercorner with one CoO2F4 octahedra, corners with four LiF4 tetrahedra, corners with two equivalent CoO4F trigonal bipyramids, an edgeedge with one CoO2F4 octahedra, and edges with three LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. The Co–O bond length is 1.75 Å. There are a spread of Co–F bond distances ranging from 1.94–2.11 Å. In the fourth Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share a cornercorner with one CoOF5 octahedra, corners with two LiO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one CoO4F trigonal bipyramid, an edgeedge with one CoOF5 octahedra, edges with two LiO2F4 octahedra, and an edgeedge with one CoO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–58°. There is one shorter (1.81 Å) and one longer (1.88 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Co3+ atoms to form OLi2Co2 tetrahedra that share corners with two equivalent FLi3Co tetrahedra and an edgeedge with one FLi3Co tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Co3+ atom to form distorted FLi3Co tetrahedra that share corners with two equivalent OLi2Co2 tetrahedra, corners with two equivalent FLi3Co tetrahedra, and an edgeedge with one FLi2Co2 trigonal pyramid. 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 trigonal planar geometry to two Li1+ and one Co3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Co3+ atom to form distorted FLi3Co tetrahedra that share corners with two equivalent FLi3Co tetrahedra, corners with two equivalent FLi2Co2 trigonal pyramids, and an edgeedge with one OLi2Co2 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Co3+ atom. In the sixth F1- site, F1- is bonded to two Li1+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Co2OF5 by Materials Project

Li3Co2OF5 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 two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are one shorter (2.18 Å) and one longer (2.19 Å) Li–O bond lengths. There are one shorter (2.09 Å) and three longer (2.10 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–F bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with five CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with five CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–F bond distances ranging from 1.95–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.08–2.18 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, edges with four CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.02 Å) and one longer (2.03 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.09–2.11 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–F bond distances ranging from 1.99–2.14 Å. In the third Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four CoO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. Both Co–O bond lengths are 2.02 Å. There are a spread of Co–F bond distances ranging from 2.12–2.20 Å. In the fourth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four CoO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi3Co2 square pyramids, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi3Co2 square pyramids, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Co2+ atom. In the third F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Co2+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids.

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 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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Results for “Co-F-Li-O”

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