Li2NiOF2
Li2NiOF2 is a metastable, semiconducting layered lithium transition-metal oxide used in materials research for battery technology.
About Li2NiOF2
Li2NiOF2 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement within the broader family of lithium-based intercalation materials, offering distinct pathways for ion mobility and redox activity.
Its significance lies in its potential utility for energy storage systems where structural flexibility and electronic tuning are required. By integrating fluorine into the oxide framework, this compound provides a specialized platform for investigating how anion substitution influences the stability and electrochemical performance of layered materials.
Key Properties
Cross-validated computational properties for Li2NiOF2, 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 Li2NiOF2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.34 | 0.0381 | -5.540 | 3.93 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.93 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.10 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.09 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where Li2NiOF2 is used.
Frequently Asked Questions
Common questions about Li2NiOF2, answered from cross-validated data.
What is Li2NiOF2?
Li2NiOF2 is a metastable, semiconducting layered lithium transition-metal oxide used in materials research for battery technology.
What is Li2NiOF2 used for?
What is the band gap of Li2NiOF2?
Is Li2NiOF2 a metal, semiconductor, or insulator?
Is Li2NiOF2 thermodynamically stable?
What is the crystal structure of Li2NiOF2?
What is the density of Li2NiOF2?
How many polymorphs of Li2NiOF2 are known?
What elements does Li2NiOF2 contain?
Where does the data for Li2NiOF2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, Li2NiOF2 occupies a niche position compared to the more conventional and thermodynamically stable LiCoO2 or LiNiO2. While those established cathode materials are widely utilized for their robust performance, Li2NiOF2 is distinguished by its metastable state and the inclusion of fluorine, which differentiates its structural behavior from standard oxides like LiMnO2 or LiMn2O4.
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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