Li3Ni5OF11
Li3Ni5OF11 is a metastable, insulating layered lithium transition-metal oxide containing both oxygen and fluorine anions.
About Li3Ni5OF11
Li3Ni5OF11 is a complex, metastable layered lithium transition-metal oxide characterized by its insulating electronic nature. Its unique composition incorporating fluorine and oxygen anions within the lattice distinguishes it from traditional oxide-only cathode materials, offering a distinct structural framework for investigation.
This compound represents an intriguing subject for materials research due to its structural diversity, with multiple reported configurations across various databases. Its role as a wide-gap insulator makes it a specialized candidate for studies exploring unconventional charge transport and ion mobility in lithium-rich systems.
Key Properties
Cross-validated computational properties for Li3Ni5OF11, 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 Li3Ni5OF11, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.61 | 0.0576 | -5.440 | 4.23 |
| P1 (No. 1) | triclinic | 0.00 | 0.0594 | -5.438 | 4.22 |
| P1 (No. 1) | triclinic | 2.08 | 0.6725 | -4.825 | 4.23 |
| P1 (No. 1) | triclinic | 1.52 | 0.7773 | -4.720 | 4.22 |
| P1 (No. 1) | triclinic | 1.49 | 1.3615 | -4.136 | 4.22 |
| P1 (No. 1) | triclinic | 0.79 | 1.5167 | -3.981 | 4.23 |
| P1 (No. 1) | Triclinic | — | — | — | 4.22 |
| P1 (No. 1) | Triclinic | — | — | — | 4.39 |
| P1 (No. 1) | Triclinic | — | — | — | 4.36 |
| P1 (No. 1) | Triclinic | — | — | — | 4.23 |
| P1 (No. 1) | Triclinic | — | — | — | 4.37 |
| P1 (No. 1) | Triclinic | — | — | — | 4.40 |
Applications
Where Li3Ni5OF11 is used.
Frequently Asked Questions
Common questions about Li3Ni5OF11, answered from cross-validated data.
What is Li3Ni5OF11?
Li3Ni5OF11 is a metastable, insulating layered lithium transition-metal oxide containing both oxygen and fluorine anions.
What is Li3Ni5OF11 used for?
What is the band gap of Li3Ni5OF11?
Is Li3Ni5OF11 a metal, semiconductor, or insulator?
Is Li3Ni5OF11 thermodynamically stable?
What is the crystal structure of Li3Ni5OF11?
What is the density of Li3Ni5OF11?
How many polymorphs of Li3Ni5OF11 are known?
What elements does Li3Ni5OF11 contain?
Where does the data for Li3Ni5OF11 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiNiO2, which are typically optimized for high-capacity electrochemical cycling, Li3Ni5OF11 occupies a more niche, metastable space within the layered lithium transition-metal oxide class. While its siblings are central to commercial battery technology, this compound is primarily studied for its structural complexity and the influence of fluorine incorporation on its insulating electronic properties.
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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