TaCl4
TaCl4 is a metastable semiconducting tantalum chloride used as a chemical intermediate.
About TaCl4
TaCl4 is a semiconducting tantalum chloride that exists in a metastable state. Its unique electronic configuration makes it a subject of interest for researchers investigating transition metal halides and their potential for specialized chemical reactivity.
Due to its complex structural landscape, this compound is frequently studied for its behavior under varying conditions. It serves as a key intermediate in the synthesis of more complex tantalum-based materials, highlighting its importance in inorganic chemistry research.
Key Properties
Cross-validated computational properties for TaCl4, 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.
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 TaCl4. 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 TaCl4, 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. |
|---|---|---|---|---|---|
| — | — | 2.57 | 0.0000 | -1.594 | — |
| C2/m (No. 12) | monoclinic | 1.10 | 0.0000 | -1.352 | — |
| — | — | 2.58 | 0.0109 | -1.583 | — |
| C2/m (No. 12) | monoclinic | 1.22 | 0.0251 | -5.644 | 4.10 |
| — | — | 0.00 | 0.1379 | -1.456 | — |
| — | — | 0.64 | 0.2017 | -1.392 | — |
| Pm (No. 6) | monoclinic | — | — | — | 5.23 |
| P2 (No. 3) | monoclinic | — | — | — | 4.47 |
| Cm (No. 8) | monoclinic | — | — | — | 5.47 |
| P1 (No. 1) | triclinic | — | — | — | 4.84 |
| Cm (No. 8) | monoclinic | — | — | — | 3.97 |
| P1 (No. 1) | triclinic | — | — | — | 4.53 |
Applications
Where TaCl4 is used.
Frequently Asked Questions
Common questions about TaCl4, answered from cross-validated data.
What is TaCl4?
TaCl4 is a metastable semiconducting tantalum chloride used as a chemical intermediate.
What is TaCl4 used for?
What is the band gap of TaCl4?
Is TaCl4 a metal, semiconductor, or insulator?
Is TaCl4 thermodynamically stable?
What is the crystal structure of TaCl4?
How many polymorphs of TaCl4 are known?
What elements does TaCl4 contain?
Where does the data for TaCl4 come from?
How It Compares
As a member of the transition metal halide family, TaCl4 occupies a distinct niche due to its semiconducting nature and metastable thermodynamic profile. It represents a critical point of study for understanding the structural diversity of tantalum chlorides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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