LiNi3OF5
LiNi3OF5 is a metastable, insulating lithium transition-metal oxyfluoride used in research for its unique structural properties in energy storage systems.
About LiNi3OF5
LiNi3OF5 is a complex layered lithium transition-metal oxyfluoride that incorporates fluorine into its anionic framework. As a metastable material, it represents a specialized variation within the broader family of lithium-based oxides, offering a unique structural environment for lithium-ion mobility. Its insulating electronic character distinguishes it from more conductive metallic oxides, making it a subject of interest for fundamental studies in solid-state chemistry. The material is primarily investigated for its potential in advanced energy storage applications where structural stability and ion transport are critical. By modifying the traditional oxide lattice with fluorine, researchers aim to tune the electrochemical behavior of the transition metal centers to improve performance in next-generation battery architectures.
Key Properties
Cross-validated computational properties for LiNi3OF5, 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 LiNi3OF5, 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 | 3.25 | 0.0978 | -5.549 | 4.54 |
| P1 (No. 1) | triclinic | 0.30 | 2.6924 | -2.954 | 4.54 |
| P1 (No. 1) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.54 |
| P1 (No. 1) | Triclinic | — | — | — | 4.70 |
| P1 (No. 1) | Triclinic | — | — | — | 4.74 |
Applications
Where LiNi3OF5 is used.
Frequently Asked Questions
Common questions about LiNi3OF5, answered from cross-validated data.
What is LiNi3OF5?
LiNi3OF5 is a metastable, insulating lithium transition-metal oxyfluoride used in research for its unique structural properties in energy storage systems.
What is LiNi3OF5 used for?
What is the band gap of LiNi3OF5?
Is LiNi3OF5 a metal, semiconductor, or insulator?
Is LiNi3OF5 thermodynamically stable?
What is the crystal structure of LiNi3OF5?
What is the density of LiNi3OF5?
How many polymorphs of LiNi3OF5 are known?
What elements does LiNi3OF5 contain?
Where does the data for LiNi3OF5 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the well-established cathode materials LiNiO2 and LiCoO2, which are widely utilized for their high capacity and structural reliability, LiNi3OF5 exists in a metastable state that presents unique synthesis challenges. While its siblings in the layered oxide class are often optimized for stable cycling, this oxyfluoride variant is studied for its distinct anionic composition, which alters the local coordination environment of the nickel ions compared to the more conventional transition-metal oxide frameworks.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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