TaO2F
TaO2F is a metastable, semiconducting oxyfluoride compound known for its structural diversity and interest in solid-state research.
About TaO2F
TaO2F is a complex inorganic oxyfluoride characterized by its semiconducting electronic nature. As a metastable compound, it represents a specialized area of study for researchers interested in phase stability and structural diversity within tantalum-based systems.
With numerous reported structures across multiple databases, this compound is a subject of significant interest for those investigating how anionic substitution influences material properties. Its ability to adopt various configurations makes it a compelling candidate for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for TaO2F, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TaO2F. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for TaO2F, 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. |
|---|---|---|---|---|---|
| — | — | 2.61 | 0.0000 | -3.331 | — |
| P4/mmm (No. 123) | tetragonal | 1.51 | 0.0699 | -9.265 | 6.20 |
| P42/mmc (No. 131) | tetragonal | 2.05 | 0.0863 | -9.249 | 6.25 |
| P4/mmm (No. 123) | tetragonal | 1.60 | 0.1135 | -3.029 | — |
| P1 (No. 1) | triclinic | 2.38 | 0.1190 | -3.024 | — |
| P42/mmc (No. 131) | tetragonal | 2.12 | 0.1268 | -3.016 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.53 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.95 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 12.21 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.34 |
| P42/mmc (No. 131) | tetragonal | — | — | — | 6.40 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.51 |
Applications
Where TaO2F is used.
Frequently Asked Questions
Common questions about TaO2F, answered from cross-validated data.
What is TaO2F?
TaO2F is a metastable, semiconducting oxyfluoride compound known for its structural diversity and interest in solid-state research.
What is TaO2F used for?
What is the band gap of TaO2F?
Is TaO2F a metal, semiconductor, or insulator?
Is TaO2F thermodynamically stable?
What is the crystal structure of TaO2F?
What is the density of TaO2F?
How many polymorphs of TaO2F are known?
What elements does TaO2F contain?
Where does the data for TaO2F come from?
How It Compares
As a unique oxyfluoride, TaO2F occupies a distinct niche in materials science where the interplay between oxygen and fluorine coordination dictates its electronic behavior. Unlike simpler binary oxides, its metastable character highlights the delicate balance required to stabilize such complex anionic frameworks.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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