Li5NiOF5
Li5NiOF5 is a metastable, semiconducting layered oxide containing lithium, nickel, oxygen, and fluorine, studied for its potential in electrochemical applications.
About Li5NiOF5
Li5NiOF5 is a complex, semiconducting member of the layered lithium transition-metal oxide family. Its unique combination of lithium, nickel, oxygen, and fluorine creates a distinct structural framework that is of significant interest for advanced electrochemical research.
As a metastable phase, this compound represents a specialized niche in materials science. It is primarily studied for its potential role in next-generation battery technologies, where the interplay between transition metal oxidation states and anion substitution influences charge transport and structural stability.
Key Properties
Cross-validated computational properties for Li5NiOF5, 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 Li5NiOF5, 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/mmm (No. 123) | tetragonal | 2.09 | 0.0315 | -5.296 | 3.24 |
| Pc (No. 7) | monoclinic | 2.01 | 0.0737 | -5.253 | 2.55 |
| Cc (No. 9) | monoclinic | 2.01 | 0.0737 | -5.253 | 2.55 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0739 | -5.253 | 2.55 |
| Cm (No. 8) | monoclinic | 1.99 | 0.0754 | -5.252 | 2.55 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.24 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.39 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.42 |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.55 |
| P3m1 (No. 156) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.70 |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.71 |
Applications
Where Li5NiOF5 is used.
Frequently Asked Questions
Common questions about Li5NiOF5, answered from cross-validated data.
What is Li5NiOF5?
Li5NiOF5 is a metastable, semiconducting layered oxide containing lithium, nickel, oxygen, and fluorine, studied for its potential in electrochemical applications.
What is Li5NiOF5 used for?
What is the band gap of Li5NiOF5?
Is Li5NiOF5 a metal, semiconductor, or insulator?
Is Li5NiOF5 thermodynamically stable?
What is the crystal structure of Li5NiOF5?
What is the density of Li5NiOF5?
How many polymorphs of Li5NiOF5 are known?
What elements does Li5NiOF5 contain?
Where does the data for Li5NiOF5 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, Li5NiOF5 is distinguished by its fluorine-doped composition, setting it apart from more conventional cathode materials like LiNiO2 or LiCoO2. While those siblings are widely utilized for their established electrochemical performance, Li5NiOF5 serves as an intriguing subject for investigating how anion-site engineering can modify the electronic properties of traditional lithium-based oxides.
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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