Ta3O7F
This compound is a complex inorganic material composed of tantalum, oxygen, and fluorine. It is primarily studied for its structural properties and potential utility in advanced materials science research.
FOTa
Overview
Key Properties
Cross-validated computational properties for Ta3O7F, 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.
2.04–2.22 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ta3O7F, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 2.22 | 0.0000 | -9.933 | 8.41 |
| Cmmm (No. 65) | orthorhombic | 2.04 | 0.0548 | -9.878 | 8.11 |
| Cmmm (No. 65) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.18 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.84 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.73 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.39 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.11 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.31 |
Uses
Applications
Where Ta3O7F is used.
Materials science researchSolid-state chemistry studiesCatalysis development
Reference
Frequently Asked Questions
Common questions about Ta3O7F, answered from cross-validated data.
What is Ta3O7F?
This compound is a complex inorganic material composed of tantalum, oxygen, and fluorine. It is primarily studied for its structural properties and potential utility in advanced materials science research.
More questions
What is Ta3O7F used for?
Ta3O7F is used in materials science research, solid-state chemistry studies, and catalysis development.
What is the band gap of Ta3O7F?
Ta3O7F has a DFT-computed band gap of 2.04–2.22 eV across 9 reported structures.
Is Ta3O7F a metal, semiconductor, or insulator?
With a band gap up to 2.22 eV it is a semiconductor.
Is Ta3O7F thermodynamically stable?
Yes — Ta3O7F sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ta3O7F?
The lowest-energy reported polymorph of Ta3O7F is orthorhombic symmetry, space group Cmmm (No. 65).
What is the density of Ta3O7F?
The computed density of the ground-state structure of Ta3O7F is 8.41 g/cm³.
How many polymorphs of Ta3O7F are known?
9 structures of Ta3O7F are reported across 3 databases, spanning 1 distinct space group.
What elements does Ta3O7F contain?
Ta3O7F contains F, O, and Ta (3 elements).
Where does the data for Ta3O7F come from?
Ta3O7F data is cross-referenced from materials_project, jarvis, mpaloe.
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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