PtCl2
Platinum(II) chloride · Platinous chloride
Platinum(II) chloride is a stable, semiconducting platinum compound widely utilized as a catalyst and a foundational precursor in chemical synthesis.
About Platinum(II) chloride
Platinum(II) chloride is a key inorganic compound within the platinum-group catalyst family. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which makes it a reliable starting point for various industrial and laboratory chemical transformations.
As a semiconducting material, it plays a vital role in coordination chemistry and catalytic processes. Its structural versatility is evidenced by the extensive number of reported crystal structures, highlighting its importance as a fundamental building block in materials science.
Key Properties
Cross-validated computational properties for Platinum(II) 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 PtCl2. 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 PtCl2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.79 | 0.0000 | -4.037 | 5.77 |
| — | — | 1.71 | 0.0000 | -0.605 | — |
| R-3m (No. 166) | trigonal | 1.54 | 0.0000 | -0.363 | — |
| — | — | 1.62 | 0.0008 | -0.605 | — |
| — | — | 0.00 | 0.0077 | -0.598 | — |
| — | — | 0.97 | 0.0077 | -0.598 | — |
| Immm (No. 71) | orthorhombic | 0.57 | 0.0205 | -0.342 | — |
| Pnnm (No. 58) | orthorhombic | 0.60 | 0.0347 | -0.328 | — |
| — | — | 0.95 | 0.0420 | -0.563 | — |
| — | — | 1.11 | 0.0447 | -0.561 | — |
| Pnnm (No. 58) | orthorhombic | 1.15 | 0.0460 | -3.991 | 6.10 |
| — | — | 1.40 | 0.0487 | -0.557 | — |
Applications
Where Platinum(II) chloride is used.
Frequently Asked Questions
Common questions about Platinum(II) chloride, answered from cross-validated data.
What is PtCl2?
Platinum(II) chloride is a stable, semiconducting platinum compound widely utilized as a catalyst and a foundational precursor in chemical synthesis.
What is PtCl2 used for?
What is the band gap of PtCl2?
Is PtCl2 a metal, semiconductor, or insulator?
Is PtCl2 thermodynamically stable?
What is the crystal structure of PtCl2?
What is the density of PtCl2?
How many polymorphs of PtCl2 are known?
What elements does PtCl2 contain?
Where does the data for PtCl2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike intermetallic compounds in its class such as As2Pt or LaRh, which often exhibit metallic character, Platinum(II) chloride is distinguished by its semiconducting electronic nature. While many platinum-group alloys are utilized for their structural or magnetic properties, this chloride serves primarily as a versatile chemical precursor and catalyst.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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