TaOF3
Tantalum oxytrifluoride is an inorganic compound composed of tantalum, oxygen, and fluorine. It is primarily utilized as a chemical precursor or reagent in specialized materials synthesis and fluorination processes.
FOTa
Overview
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.
2.15–2.79 eV
Range across DFT structures
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.
0.061 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 2.79 | 0.0613 | -7.958 | 6.06 |
| P1 (No. 1) | triclinic | 2.15 | 0.2795 | -7.740 | 6.37 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.06 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.48 |
| Immm (No. 71) | — | — | — | — | — |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.20 |
| P1 (No. 1) | — | — | — | — | — |
Uses
Applications
Where TaOF3 is used.
Chemical synthesisMaterials science researchFluorinating agent
Reference
Frequently Asked Questions
Common questions about TaOF3, answered from cross-validated data.
What is TaOF3?
Tantalum oxytrifluoride is an inorganic compound composed of tantalum, oxygen, and fluorine. It is primarily utilized as a chemical precursor or reagent in specialized materials synthesis and fluorination processes.
More questions
What is TaOF3 used for?
TaOF3 is used in chemical synthesis, materials science research, and fluorinating agent.
What is the band gap of TaOF3?
TaOF3 has a DFT-computed band gap of 2.15–2.79 eV across 7 reported structures.
Is TaOF3 a metal, semiconductor, or insulator?
With a band gap up to 2.79 eV it is a semiconductor.
Is TaOF3 thermodynamically stable?
TaOF3 has a lowest energy above hull of 0.061 eV/atom (metastable).
What is the crystal structure of TaOF3?
The lowest-energy reported polymorph of TaOF3 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of TaOF3?
The computed density of the ground-state structure of TaOF3 is 6.06 g/cm³.
How many polymorphs of TaOF3 are known?
7 structures of TaOF3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does TaOF3 contain?
TaOF3 contains F, O, and Ta (3 elements).
Where does the data for TaOF3 come from?
TaOF3 data is cross-referenced from materials_project, mpaloe, jarvis.
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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