SEARCH · Engineering Papers

Results for “Li2FeO2F”

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.

SourceResearch connectionFrom yearThrough year

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

7 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent FeO5F octahedra, corners with four LiO4F2 octahedra, edges with five equivalent FeO5F octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are one shorter (2.10 Å) and one longer (2.21 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with six LiO4F2 octahedra, edges with five equivalent FeO5F octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are one shorter (1.99 Å) and two longer (2.06 Å) Li–F bond lengths. Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO5F octahedra, edges with two equivalent FeO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. The Fe–F bond length is 2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra, edges with five equivalent FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five equivalent FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with four equivalent FLi5Fe octahedra, edges with two equivalent FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–O bond lengths. Both Li–F bond lengths are 2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Both Li–F bond lengths are 2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are two shorter (2.14 Å) and two longer (2.18 Å) Li–O bond lengths. Both Li–F bond lengths are 2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.14 Å) and two longer (2.16 Å) Li–O bond lengths. Both Li–F bond lengths are 2.13 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO4F2 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with five equivalent FLi4Fe2 octahedra, and edges with seven OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with five equivalent FLi4Fe2 octahedra, and edges with seven OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. F1- is bonded to four Li1+ and two equivalent Fe3+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with two equivalent FLi4Fe2 octahedra, and edges with ten OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. There are one shorter (2.13 Å) and one longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. There are one shorter (2.19 Å) and one longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. Both Li–O bond lengths are 2.06 Å. There are two shorter (2.12 Å) and two longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Both Li–F bond lengths are 2.12 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.05 Å) and two longer (2.17 Å) Li–F bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiO4F2 octahedra and edges with twelve LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both Fe–O bond lengths are 1.86 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with eight FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeO2F 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