Li2Ni3OF6
Li2Ni3OF6 is a wide-gap insulating oxyfluoride material belonging to the layered lithium transition-metal oxide class.
About Li2Ni3OF6
Li2Ni3OF6 belongs to the family of layered lithium transition-metal oxides, characterized by its wide-gap insulating electronic profile. This complex oxyfluoride structure represents an intriguing variation on traditional cathode materials, focusing on the interplay between lithium, nickel, oxygen, and fluorine within a layered framework.
While this compound is currently identified as being above the thermodynamic hull, its existence across multiple structural databases highlights its significance in materials research. Understanding such metastable phases is essential for exploring new chemical spaces in energy storage and advanced electronic materials.
Key Properties
Cross-validated computational properties for Li2Ni3OF6, 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 Li2Ni3OF6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.68 | 0.1776 | -5.376 | 4.00 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.00 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.13 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Li2Ni3OF6 is used.
Frequently Asked Questions
Common questions about Li2Ni3OF6, answered from cross-validated data.
What is Li2Ni3OF6?
Li2Ni3OF6 is a wide-gap insulating oxyfluoride material belonging to the layered lithium transition-metal oxide class.
What is Li2Ni3OF6 used for?
What is the band gap of Li2Ni3OF6?
Is Li2Ni3OF6 a metal, semiconductor, or insulator?
Is Li2Ni3OF6 thermodynamically stable?
What is the crystal structure of Li2Ni3OF6?
What is the density of Li2Ni3OF6?
How many polymorphs of Li2Ni3OF6 are known?
What elements does Li2Ni3OF6 contain?
Where does the data for Li2Ni3OF6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the highly stable and commercially ubiquitous LiCoO2 or LiMn2O4, Li2Ni3OF6 occupies a more precarious position in the thermodynamic landscape. While siblings like LiNiO2 are extensively utilized for their electrochemical performance, this specific oxyfluoride variant serves as a research-grade material that challenges conventional stability expectations within the layered oxide class.
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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