Li8NiO5F
Li8NiO5F is a semiconducting lithium transition-metal oxyfluoride that is studied for its potential role in advanced electrochemical energy storage.
About Li8NiO5F
Li8NiO5F is a complex lithium transition-metal oxyfluoride that functions as a semiconducting material. Its unique composition incorporates fluorine into the anionic framework, which influences its structural arrangement and electronic behavior compared to traditional oxide counterparts.
As a metastable compound, it represents an intriguing subject for materials research, particularly within the context of lithium-ion battery development. Its existence as a distinct phase highlights the potential for tuning electrochemical properties through anion substitution in transition-metal systems.
Key Properties
Cross-validated computational properties for Li8NiO5F, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Li8NiO5F, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63 (No. 173) | hexagonal | 2.08 | 0.0321 | -5.207 | 2.48 |
| P1 (No. 1) | triclinic | 1.13 | 0.0462 | -5.193 | 2.69 |
| P63 (No. 173) | Hexagonal | — | — | — | 2.48 |
| P63 (No. 173) | Hexagonal | — | — | — | 2.52 |
| P1 (No. 1) | Triclinic | — | — | — | 2.69 |
| P1 (No. 1) | Triclinic | — | — | — | 2.84 |
| P63 (No. 173) | Hexagonal | — | — | — | 2.55 |
| P1 (No. 1) | Triclinic | — | — | — | 2.82 |
| P1 (No. 1) | — | — | — | — | — |
Applications
Where Li8NiO5F is used.
Frequently Asked Questions
Common questions about Li8NiO5F, answered from cross-validated data.
What is Li8NiO5F?
Li8NiO5F is a semiconducting lithium transition-metal oxyfluoride that is studied for its potential role in advanced electrochemical energy storage.
What is Li8NiO5F used for?
What is the band gap of Li8NiO5F?
Is Li8NiO5F a metal, semiconductor, or insulator?
Is Li8NiO5F thermodynamically stable?
What is the crystal structure of Li8NiO5F?
What is the density of Li8NiO5F?
How many polymorphs of Li8NiO5F are known?
What elements does Li8NiO5F contain?
Where does the data for Li8NiO5F come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the highly stable and widely utilized LiCoO2 or LiNiO2, which serve as foundational cathode materials, Li8NiO5F exists in a metastable state. This places it in a specialized category of materials that require careful synthesis control, contrasting with the more conventional and thermodynamically robust layered oxides like LiMnO2.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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