Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-Li-O-V”

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.

8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3VFe3O8 by Materials Project

LiVO2(LiFeO2)2FeO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one iron dihydroxide molecule; two LiFeO2 ribbons oriented in the (0, 1, 1) direction; and one LiVO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.61 Å. Fe+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.44 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe+2.67+ atom. In the LiVO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. V5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.41 Å. O2- is bonded in a linear geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(FeO6)2 by Materials Project

Li3V3(FeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.70 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–47°. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3FeO8 by Materials Project

Li2FeV3O8 is Spinel-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three VO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Fe2+ atom to form distorted OLiV2Fe tetrahedra that share corners with four OLiV3 tetrahedra and edges with two equivalent OLiV2Fe tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVFeO4 by Materials Project

LiFeVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5(FeO6)2 by Materials Project

Li4V5(FeO6)2 crystallizes in the monoclinic P2_1 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 a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the second O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the seventh O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the eleventh O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi2V3Fe octahedra, and edges with three OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the twelfth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi3V2Fe octahedra, and edges with three OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3FeO8 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 Li3V2FeO6 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 Li5V2Fe3O10 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↗