TaCl5
Tantalum pentachloride · Tantalum(V) chloride
Tantalum pentachloride is a white, crystalline inorganic compound that serves as a primary precursor for the synthesis of various tantalum-containing materials. It is widely utilized in chemical vapor deposition processes and as a catalyst in organic synthesis reactions.
Key Properties
Cross-validated computational properties for Tantalum pentachloride, 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.
Reported Structures
Lowest-energy structures reported for TaCl5, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.83 | 0.0000 | -5.373 | 3.47 |
| P-62m (No. 189) | Hexagonal | — | — | — | 8.16 |
| P-62m (No. 189) | Hexagonal | — | — | — | 3.78 |
| P-62m (No. 189) | Hexagonal | — | — | — | 5.38 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.24 |
| C2/m (No. 12) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 7.15 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.93 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.36 |
| P1 (No. 1) | Triclinic | — | — | — | 3.23 |
| P1 (No. 1) | Triclinic | — | — | — | 3.12 |
Applications
Where Tantalum pentachloride is used.
Frequently Asked Questions
Common questions about Tantalum pentachloride, answered from cross-validated data.
What is TaCl5?
Tantalum pentachloride is a white, crystalline inorganic compound that serves as a primary precursor for the synthesis of various tantalum-containing materials. It is widely utilized in chemical vapor deposition processes and as a catalyst in organic synthesis reactions.
What is TaCl5 used for?
What is the band gap of TaCl5?
Is TaCl5 a metal, semiconductor, or insulator?
Is TaCl5 thermodynamically stable?
What is the crystal structure of TaCl5?
What is the density of TaCl5?
How many polymorphs of TaCl5 are known?
What elements does TaCl5 contain?
Where does the data for TaCl5 come from?
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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