Search NASA⌕ Search

SEARCH · Search NASA

Results for “Co-F-Li-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

9 records
All sourcesNASA NTRSDOE OSTI
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 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 Li2Co3OF6 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 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CoOF5 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 Li8Co(O2F)2 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 Li3Co13O5F19 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 LiCo2OF5 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↗