Li2NiO2F
This compound is a lithium-based oxyfluoride material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its ability to facilitate ion transport.
Key Properties
Cross-validated computational properties for Li2NiO2F, 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 Li2NiO2F, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.47 | 0.0008 | -5.621 | 3.96 |
| P1 (No. 1) | triclinic | 0.06 | 0.0049 | -5.617 | 3.97 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0121 | -5.609 | 3.94 |
| C2 (No. 5) | monoclinic | 0.03 | 0.0687 | -5.553 | 3.99 |
| Cc (No. 9) | monoclinic | 0.71 | 0.0894 | -5.532 | 3.96 |
| P1 (No. 1) | triclinic | 0.00 | 1.3967 | -4.225 | 3.96 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.99 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.16 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.21 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.23 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.94 |
| P-3m1 (No. 164) | — | — | — | — | — |
Applications
Where Li2NiO2F is used.
Frequently Asked Questions
Common questions about Li2NiO2F, answered from cross-validated data.
What is Li2NiO2F?
This compound is a lithium-based oxyfluoride material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its ability to facilitate ion transport.
What is Li2NiO2F used for?
What is the band gap of Li2NiO2F?
Is Li2NiO2F a metal, semiconductor, or insulator?
Is Li2NiO2F thermodynamically stable?
What is the crystal structure of Li2NiO2F?
What is the density of Li2NiO2F?
How many polymorphs of Li2NiO2F are known?
What elements does Li2NiO2F contain?
Where does the data for Li2NiO2F come from?
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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