Li6NiOF6
This compound is a complex inorganic material containing lithium, nickel, oxygen, and fluorine. It is primarily studied in the field of solid-state chemistry for its potential role as a cathode material in advanced battery technologies.
Key Properties
Cross-validated computational properties for Li6NiOF6, 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 Li6NiOF6, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 1.90 | 0.0270 | -5.264 | 3.14 |
| Immm (No. 71) | orthorhombic | 1.94 | 0.0883 | -5.203 | 3.10 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.28 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.33 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.14 |
Applications
Where Li6NiOF6 is used.
Frequently Asked Questions
Common questions about Li6NiOF6, answered from cross-validated data.
What is Li6NiOF6?
This compound is a complex inorganic material containing lithium, nickel, oxygen, and fluorine. It is primarily studied in the field of solid-state chemistry for its potential role as a cathode material in advanced battery technologies.
What is Li6NiOF6 used for?
What is the band gap of Li6NiOF6?
Is Li6NiOF6 a metal, semiconductor, or insulator?
Is Li6NiOF6 thermodynamically stable?
What is the crystal structure of Li6NiOF6?
What is the density of Li6NiOF6?
How many polymorphs of Li6NiOF6 are known?
What elements does Li6NiOF6 contain?
Where does the data for Li6NiOF6 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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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