Ta2H4O7
Ta2H4O7 is a metastable, wide-gap insulating compound consisting of tantalum, hydrogen, and oxygen.
About Ta2H4O7
Ta2H4O7 is an insulating, wide-gap compound composed of tantalum, hydrogen, and oxygen. As a metastable phase, it represents a complex structural arrangement that challenges conventional synthesis pathways and offers unique insights into the coordination chemistry of hydrogen-containing tantalum oxides. Its electronic character positions it as a potential candidate for specialized dielectric or insulating applications where wide-gap materials are required. The material is characterized by a significant diversity in its reported structural configurations, highlighting its flexibility and the interest it garners within computational materials databases. This structural variety underscores the importance of understanding its thermodynamic landscape for future material design.
Key Properties
Cross-validated computational properties for Ta2H4O7, aggregated across 2 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 Ta2H4O7. 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 Ta2H4O7, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.18 | 0.0329 | -2.065 | — |
| Cc (No. 9) | monoclinic | 3.03 | 0.0420 | -7.885 | 5.20 |
| Fdd2 (No. 43) | orthorhombic | 4.03 | 0.0954 | -7.832 | 5.02 |
| Fdd2 (No. 43) | orthorhombic | 3.97 | 0.1019 | -1.996 | — |
| Fdd2 (No. 43) | orthorhombic | 3.99 | 0.1075 | -1.991 | — |
| Fdd2 (No. 43) | orthorhombic | 3.89 | 0.1227 | -7.805 | 5.24 |
| Fddd (No. 70) | orthorhombic | 2.93 | 0.1489 | -1.949 | — |
| Fddd (No. 70) | orthorhombic | 2.86 | 0.1525 | -7.775 | 5.20 |
| Fd-3m (No. 227) | cubic | 0.31 | 0.5108 | -1.588 | — |
| Fd-3m (No. 227) | cubic | 0.18 | 0.5287 | -7.399 | 5.65 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.36 |
| Fddd (No. 70) | orthorhombic | — | — | — | 5.46 |
Applications
Where Ta2H4O7 is used.
Frequently Asked Questions
Common questions about Ta2H4O7, answered from cross-validated data.
What is Ta2H4O7?
Ta2H4O7 is a metastable, wide-gap insulating compound consisting of tantalum, hydrogen, and oxygen.
What is Ta2H4O7 used for?
What is the band gap of Ta2H4O7?
Is Ta2H4O7 a metal, semiconductor, or insulator?
Is Ta2H4O7 thermodynamically stable?
What is the crystal structure of Ta2H4O7?
How many polymorphs of Ta2H4O7 are known?
What elements does Ta2H4O7 contain?
Where does the data for Ta2H4O7 come from?
How It Compares
As a unique, metastable phase within the broader landscape of tantalum-based oxides, Ta2H4O7 serves as a distinct example of how hydrogen incorporation can influence the structural stability and electronic properties of metal oxide frameworks.
Data sources & attribution
- 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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