Ta2H4O7
This compound is a hydrated form of tantalum oxide, often studied in the context of materials science and inorganic chemistry. It is primarily utilized as a precursor or intermediate in the synthesis of specialized tantalum-based ceramics and thin films.
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Overview
Key Properties
Cross-validated computational properties for Ta2H4O7, 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.
0.38–4.03 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.
0.042 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.
22
3 databases, 4 space groups
Crystallography
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 | 3.13 | 0.0420 | -7.885 | 5.20 |
| Fdd2 (No. 43) | orthorhombic | 4.03 | 0.0954 | -7.832 | 5.02 |
| Fdd2 (No. 43) | orthorhombic | 3.59 | 0.1227 | -7.805 | 5.24 |
| Fddd (No. 70) | orthorhombic | 2.97 | 0.1525 | -7.775 | 5.20 |
| Fd-3m (No. 227) | cubic | 0.38 | 0.5287 | -7.399 | 5.65 |
| Cc (No. 9) | Monoclinic | — | — | — | 5.28 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 5.02 |
| Cc (No. 9) | Monoclinic | — | — | — | 5.45 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 5.29 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 5.20 |
| Cc (No. 9) | — | — | — | — | — |
| Fdd2 (No. 43) | — | — | — | — | — |
Uses
Applications
Where Ta2H4O7 is used.
Chemical vapor deposition precursorsCatalyst synthesisCeramic material development
Reference
Frequently Asked Questions
Common questions about Ta2H4O7, answered from cross-validated data.
What is Ta2H4O7?
This compound is a hydrated form of tantalum oxide, often studied in the context of materials science and inorganic chemistry. It is primarily utilized as a precursor or intermediate in the synthesis of specialized tantalum-based ceramics and thin films.
More questions
What is Ta2H4O7 used for?
Ta2H4O7 is used in chemical vapor deposition precursors, catalyst synthesis, and ceramic material development.
What is the band gap of Ta2H4O7?
Ta2H4O7 has a DFT-computed band gap of 0.38–4.03 eV across 22 reported structures.
Is Ta2H4O7 a metal, semiconductor, or insulator?
With a wide band gap up to 4.03 eV it is an insulator / wide-band-gap material.
Is Ta2H4O7 thermodynamically stable?
Ta2H4O7 has a lowest energy above hull of 0.042 eV/atom (metastable).
What is the crystal structure of Ta2H4O7?
The lowest-energy reported polymorph of Ta2H4O7 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Ta2H4O7?
The computed density of the ground-state structure of Ta2H4O7 is 5.20 g/cm³.
How many polymorphs of Ta2H4O7 are known?
22 structures of Ta2H4O7 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Ta2H4O7 contain?
Ta2H4O7 contains H, O, and Ta (3 elements).
Where does the data for Ta2H4O7 come from?
Ta2H4O7 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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