TaO2F
Tantalum dioxide fluoride is an inorganic compound that functions as a solid-state material. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of advanced tantalum-based materials.
FOTa
Overview
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.
1.51–2.05 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.
0.070 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.
20
3 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 | — | — | — | 6.20 |
| P42/mmc (No. 131) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 7.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.51 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.95 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.34 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 10.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 12.21 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.61 |
| P42/mmc (No. 131) | Tetragonal | — | — | — | 6.25 |
Uses
Applications
Where TaO2F is used.
Materials science researchPrecursor for chemical synthesisSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about TaO2F, answered from cross-validated data.
What is TaO2F?
Tantalum dioxide fluoride is an inorganic compound that functions as a solid-state material. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of advanced tantalum-based materials.
More questions
What is TaO2F used for?
TaO2F is used in materials science research, precursor for chemical synthesis, and solid-state chemistry studies.
What is the band gap of TaO2F?
TaO2F has a DFT-computed band gap of 1.51–2.05 eV across 20 reported structures.
Is TaO2F a metal, semiconductor, or insulator?
With a band gap up to 2.05 eV it is a semiconductor.
Is TaO2F thermodynamically stable?
TaO2F has a lowest energy above hull of 0.070 eV/atom (metastable).
What is the crystal structure of TaO2F?
The lowest-energy reported polymorph of TaO2F is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of TaO2F?
The computed density of the ground-state structure of TaO2F is 6.20 g/cm³.
How many polymorphs of TaO2F are known?
20 structures of TaO2F are reported across 3 databases, spanning 5 distinct space groups.
What elements does TaO2F contain?
TaO2F contains F, O, and Ta (3 elements).
Where does the data for TaO2F come from?
TaO2F 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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