UCl6
uranium hexachloride · uranium(VI) chloride
Uranium hexachloride is a stable semiconducting compound composed of uranium and chlorine that is primarily used in specialized chemical research.
About uranium hexachloride
Uranium hexachloride is a distinct inorganic halide featuring uranium in a high oxidation state. As a thermodynamically stable compound residing on the convex hull, it represents a significant structural arrangement within uranium-based chemical systems. Its semiconducting electronic character makes it a subject of interest for fundamental studies in actinide chemistry and materials science.
Given its status as a well-documented material with multiple reported structural configurations, this compound serves as a vital reference point for understanding uranium-chlorine bonding dynamics. Its stability and electronic profile are essential for researchers investigating the behavior of heavy metal halides in various synthetic and analytical applications.
Key Properties
Cross-validated computational properties for uranium hexachloride, 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 UCl6, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.58 | 0.0000 | -18.335 | 3.38 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.86 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.93 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.89 |
Applications
Where uranium hexachloride is used.
Frequently Asked Questions
Common questions about uranium hexachloride, answered from cross-validated data.
What is UCl6?
Uranium hexachloride is a stable semiconducting compound composed of uranium and chlorine that is primarily used in specialized chemical research.
What is UCl6 used for?
What is the band gap of UCl6?
Is UCl6 a metal, semiconductor, or insulator?
Is UCl6 thermodynamically stable?
What is the crystal structure of UCl6?
What is the density of UCl6?
How many polymorphs of UCl6 are known?
What elements does UCl6 contain?
Where does the data for UCl6 come from?
How It Compares
As a unique uranium-based halide, this compound serves as a foundational example of high-valent actinide chemistry. It occupies a distinct role in the landscape of inorganic halides, providing critical insights into the electronic and structural trends that define the behavior of uranium in complex chemical environments.
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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