ThCl4
thorium tetrachloride · thorium(IV) chloride
Thorium tetrachloride is a stable, insulating halide compound used primarily as a precursor in the synthesis of thorium-based materials and organometallic complexes.
About thorium tetrachloride
Thorium tetrachloride is a thermodynamically stable inorganic halide that functions as a wide-gap insulator. Its robust structural profile is evidenced by extensive experimental documentation across multiple databases, highlighting its significance in fundamental actinide research. The compound serves as a critical chemical intermediate, particularly in the synthesis of various organometallic thorium complexes and as a starting material for the production of thorium metal. Its insulating character and stable crystalline nature make it a foundational subject for studying the coordination chemistry of heavy elements.
Key Properties
Cross-validated computational properties for thorium tetrachloride, 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 ThCl4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 3.65 | 0.0000 | -22.037 | 4.56 |
| I41/amd (No. 141) | tetragonal | 3.67 | 0.0104 | -22.027 | 4.48 |
| I41/a (No. 88) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 8.89 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.78 |
| Immm (No. 71) | Orthorhombic | — | — | — | 5.49 |
| I41/a (No. 88) | Tetragonal | — | — | — | 4.49 |
| I41/a (No. 88) | Tetragonal | — | — | — | 4.45 |
| I41/a (No. 88) | Tetragonal | — | — | — | 4.51 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 4.40 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 4.44 |
Applications
Where thorium tetrachloride is used.
Frequently Asked Questions
Common questions about thorium tetrachloride, answered from cross-validated data.
What is ThCl4?
Thorium tetrachloride is a stable, insulating halide compound used primarily as a precursor in the synthesis of thorium-based materials and organometallic complexes.
What is ThCl4 used for?
What is the band gap of ThCl4?
Is ThCl4 a metal, semiconductor, or insulator?
Is ThCl4 thermodynamically stable?
What is the crystal structure of ThCl4?
What is the density of ThCl4?
How many polymorphs of ThCl4 are known?
What elements does ThCl4 contain?
Where does the data for ThCl4 come from?
How It Compares
As a primary thorium halide, this compound serves as a fundamental reference point for actinide-based material systems, providing a stable baseline for comparing the reactivity and structural behavior of more complex thorium-containing compounds.
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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