Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-Ge-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.

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Fe2(GeO4)3 by Materials Project

Li3Fe2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.31 Å) and four longer (2.47 Å) Li–O bond lengths. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 1.96 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.78 Å. O is bonded to two equivalent Li, one Fe, and one Ge atom to form a mixture of distorted edge and corner-sharing OLi2FeGe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(GeO3)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 Li2FeGeO4 by Materials Project

Li2FeGeO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(GeO3)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 LiFe(GeO3)2 by Materials Project

LiFeGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.51 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗