LiNiOF2
LiNiOF2 is a semiconducting layered lithium transition-metal oxyfluoride investigated for its potential applications in advanced energy storage systems.
About LiNiOF2
LiNiOF2 belongs to the family of layered lithium transition-metal oxides, incorporating fluorine into its anionic framework. This semiconducting material is of scientific interest due to the potential for modifying electrochemical performance through the substitution of oxygen with fluorine in the crystal lattice.
As a compound currently positioned above the thermodynamic stability hull, it represents a challenging phase for experimental synthesis. Its study contributes to the broader understanding of how anion doping influences the structural integrity and electronic behavior of cathode-active materials.
Key Properties
Cross-validated computational properties for LiNiOF2, 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 LiNiOF2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.71 | 0.1091 | -5.395 | 4.03 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.03 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.17 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.18 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where LiNiOF2 is used.
Frequently Asked Questions
Common questions about LiNiOF2, answered from cross-validated data.
What is LiNiOF2?
LiNiOF2 is a semiconducting layered lithium transition-metal oxyfluoride investigated for its potential applications in advanced energy storage systems.
What is LiNiOF2 used for?
What is the band gap of LiNiOF2?
Is LiNiOF2 a metal, semiconductor, or insulator?
Is LiNiOF2 thermodynamically stable?
What is the crystal structure of LiNiOF2?
What is the density of LiNiOF2?
How many polymorphs of LiNiOF2 are known?
What elements does LiNiOF2 contain?
Where does the data for LiNiOF2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the highly stable and commercially ubiquitous LiCoO2 or the widely utilized LiNiO2, LiNiOF2 remains a more exotic member of the layered oxide class. Its inclusion of fluorine distinguishes it from traditional oxide counterparts like LiMnO2 and LiAlO2, highlighting ongoing efforts to explore complex anionic chemistries to overcome limitations in conventional battery materials.
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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