Li2Ni4OF8
Li2Ni4OF8 is a metastable, wide-gap insulating layered lithium transition-metal oxyfluoride used in advanced materials research.
About Li2Ni4OF8
Li2Ni4OF8 belongs to the class of layered lithium transition-metal oxides, characterized by its complex anionic framework containing both oxygen and fluorine. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from more conductive metallic oxides typically found in this category.
Because it is a metastable phase, this compound represents a unique structural configuration within the lithium-based oxide family. Its existence across multiple databases underscores its importance as a specialized material for exploring new electrochemical environments and ion-transport mechanisms.
Key Properties
Cross-validated computational properties for Li2Ni4OF8, 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 Li2Ni4OF8, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.35 | 0.0787 | -5.468 | 4.30 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.30 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.52 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.48 |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where Li2Ni4OF8 is used.
Frequently Asked Questions
Common questions about Li2Ni4OF8, answered from cross-validated data.
What is Li2Ni4OF8?
Li2Ni4OF8 is a metastable, wide-gap insulating layered lithium transition-metal oxyfluoride used in advanced materials research.
What is Li2Ni4OF8 used for?
What is the band gap of Li2Ni4OF8?
Is Li2Ni4OF8 a metal, semiconductor, or insulator?
Is Li2Ni4OF8 thermodynamically stable?
What is the crystal structure of Li2Ni4OF8?
What is the density of Li2Ni4OF8?
How many polymorphs of Li2Ni4OF8 are known?
What elements does Li2Ni4OF8 contain?
Where does the data for Li2Ni4OF8 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, Li2Ni4OF8 occupies a more niche, metastable position within the class. While siblings like LiMn2O4 are celebrated for their robust structural performance in commercial batteries, this oxyfluoride offers a different structural complexity that challenges conventional design paradigms for lithium-ion storage.
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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