Li2NbOF5
Li2NbOF5 is a wide-band-gap insulating oxyfluoride that is considered thermodynamically stable enough for experimental synthesis.
About Li2NbOF5
Li2NbOF5 is a complex oxyfluoride characterized by its insulating electronic nature and wide band gap. Its structural arrangement, involving lithium, niobium, oxygen, and fluorine, positions it as a material of interest for fundamental solid-state chemistry investigations.
As a near-hull compound, it is considered thermodynamically accessible, suggesting that it is a viable candidate for synthesis and experimental characterization. Its existence across multiple structural databases highlights its significance as a distinct chemical entity within the broader landscape of inorganic oxyfluorides.
Key Properties
Cross-validated computational properties for Li2NbOF5, 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 Li2NbOF5, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.00 | 0.0084 | -6.420 | 3.54 |
| P31 (No. 144) | trigonal | 3.69 | 0.0098 | -6.418 | 3.54 |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.72 |
| P31 (No. 144) | Trigonal | — | — | — | 3.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.60 |
| P31 (No. 144) | Trigonal | — | — | — | 3.54 |
| P31 (No. 144) | Trigonal | — | — | — | 3.61 |
Applications
Where Li2NbOF5 is used.
Frequently Asked Questions
Common questions about Li2NbOF5, answered from cross-validated data.
What is Li2NbOF5?
Li2NbOF5 is a wide-band-gap insulating oxyfluoride that is considered thermodynamically stable enough for experimental synthesis.
What is Li2NbOF5 used for?
What is the band gap of Li2NbOF5?
Is Li2NbOF5 a metal, semiconductor, or insulator?
Is Li2NbOF5 thermodynamically stable?
What is the crystal structure of Li2NbOF5?
What is the density of Li2NbOF5?
How many polymorphs of Li2NbOF5 are known?
What elements does Li2NbOF5 contain?
Where does the data for Li2NbOF5 come from?
How It Compares
As an oxyfluoride with a wide-gap insulating character, Li2NbOF5 occupies a specialized niche in materials science. While it belongs to a broader family of complex fluorinated oxides, it stands out for its specific stoichiometry and structural stability, serving as a representative example of the diverse coordination environments possible in niobium-based insulating frameworks.
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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