CuCl
Cuprous chloride · Copper(I) chloride
Cuprous chloride is a semiconducting copper halide widely utilized as a catalyst and reagent in chemical synthesis.
About Cuprous chloride
Cuprous chloride is a binary copper halide that exhibits semiconducting electronic properties. As a near-hull material, it is considered thermodynamically stable and is readily accessible for synthesis, supported by a vast body of structural data across multiple databases.
This compound serves as a critical reagent in organic synthesis and industrial catalysis. Its ability to act as a Lewis acid and its unique coordination chemistry make it an essential component in various chemical manufacturing processes.
Key Properties
Cross-validated computational properties for Cuprous chloride, 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 CuCl. 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 CuCl, 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. |
|---|---|---|---|---|---|
| — | — | 2.33 | 0.0000 | -0.606 | — |
| F-43m (No. 216) | cubic | 0.59 | 0.0000 | -0.446 | — |
| F-43m (No. 216) | cubic | 0.56 | 0.0023 | -3.659 | 4.28 |
| P63mc (No. 186) | hexagonal | 0.57 | 0.0033 | -3.658 | 4.27 |
| R3m (No. 160) | trigonal | 0.56 | 0.0045 | -3.657 | 4.21 |
| F-43m (No. 216) | cubic | 0.73 | 0.0122 | -0.433 | — |
| — | — | 1.84 | 0.0162 | -0.590 | — |
| P1 (No. 1) | triclinic | 0.82 | 0.0185 | -0.427 | — |
| Pa-3 (No. 205) | cubic | 0.59 | 0.0226 | -0.423 | — |
| — | — | 0.64 | 0.0332 | -0.573 | — |
| — | — | 0.73 | 0.0358 | -0.571 | — |
| Pa-3 (No. 205) | cubic | 0.45 | 0.0457 | -3.616 | 4.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuCl.
Applications
Where Cuprous chloride is used.
Patent Landscape
1 patent reference CuCl or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4343781 | Decomposition of 2KCl.CuCl to produce cuprous chloride and potassium chloride | — | — |
Frequently Asked Questions
Common questions about Cuprous chloride, answered from cross-validated data.
What is CuCl?
Cuprous chloride is a semiconducting copper halide widely utilized as a catalyst and reagent in chemical synthesis.
What is CuCl used for?
What is the band gap of CuCl?
Is CuCl a metal, semiconductor, or insulator?
Is CuCl thermodynamically stable?
What is the crystal structure of CuCl?
How many polymorphs of CuCl are known?
How is CuCl synthesized?
What elements does CuCl contain?
Where does the data for CuCl come from?
How It Compares
As a primary copper(I) halide, this compound serves as a fundamental reference point for understanding the structural and electronic behavior of monovalent copper systems in inorganic chemistry.
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)
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