TaOF3
TaOF3 is a metastable semiconducting oxyfluoride used primarily in fundamental materials science research.
About TaOF3
TaOF3 is a complex oxyfluoride characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique intersection of transition metal chemistry and halide-oxide structural motifs, offering interesting pathways for synthetic material design. Its existence across multiple reported structures highlights its structural flexibility and the ongoing interest in characterizing its physical properties. This compound serves as a subject of fundamental study for understanding how oxygen and fluorine coordination around tantalum influences electronic behavior. Researchers examine such materials to explore how metastability can be harnessed for specialized applications in chemical sensing or catalytic processes where precise electronic control is required.
Key Properties
Cross-validated computational properties for TaOF3, 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 TaOF3. 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 TaOF3, 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. |
|---|---|---|---|---|---|
| — | — | 3.48 | 0.0000 | -3.463 | — |
| Immm (No. 71) | orthorhombic | 2.83 | 0.0494 | -3.194 | — |
| P1 (No. 1) | triclinic | 3.14 | 0.0577 | -3.186 | — |
| Immm (No. 71) | orthorhombic | 2.79 | 0.0613 | -7.958 | 6.06 |
| — | — | 4.17 | 0.0767 | -3.386 | — |
| P1 (No. 1) | triclinic | 2.08 | 0.2795 | -7.740 | 6.37 |
| — | — | 4.59 | 0.3125 | -3.151 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.39 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.48 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.06 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.20 |
Applications
Where TaOF3 is used.
Frequently Asked Questions
Common questions about TaOF3, answered from cross-validated data.
What is TaOF3?
TaOF3 is a metastable semiconducting oxyfluoride used primarily in fundamental materials science research.
What is TaOF3 used for?
What is the band gap of TaOF3?
Is TaOF3 a metal, semiconductor, or insulator?
Is TaOF3 thermodynamically stable?
What is the crystal structure of TaOF3?
What is the density of TaOF3?
How many polymorphs of TaOF3 are known?
What elements does TaOF3 contain?
Where does the data for TaOF3 come from?
How It Compares
As a standalone entry in this specific chemical space, TaOF3 represents a distinct structural arrangement within the broader family of tantalum-based oxyfluorides. Its metastable nature distinguishes it from more common, highly stable tantalum oxides, positioning it as a specialized candidate for research into non-equilibrium material phases.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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