Pd2Cl2O
Pd2Cl2O is a metastable semiconducting compound composed of palladium, chlorine, and oxygen.
About Pd2Cl2O
Pd2Cl2O is a specialized palladium-based oxychloride that exhibits semiconducting electronic behavior. As a metastable compound, it represents a complex arrangement of palladium, chlorine, and oxygen atoms that requires precise synthesis conditions to maintain its structural integrity.
This material is of significant interest to researchers studying the coordination chemistry of noble metal halides and oxides. Its existence within multiple structural databases highlights its role as a subject of ongoing investigation into the fundamental properties of transition metal oxyhalides.
Key Properties
Cross-validated computational properties for Pd2Cl2O, 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 Pd2Cl2O. 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 Pd2Cl2O, 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. |
|---|---|---|---|---|---|
| — | — | 0.71 | 0.0269 | -0.659 | — |
| — | — | 0.61 | 0.0324 | -0.653 | — |
| I41/amd (No. 141) | tetragonal | 0.80 | 0.0414 | -0.485 | — |
| I41/amd (No. 141) | tetragonal | 0.69 | 0.2816 | -4.369 | 4.72 |
| P1 (No. 1) | triclinic | — | — | — | 5.41 |
| P1 (No. 1) | triclinic | — | — | — | 6.59 |
| P1 (No. 1) | triclinic | — | — | — | 5.32 |
Applications
Where Pd2Cl2O is used.
Frequently Asked Questions
Common questions about Pd2Cl2O, answered from cross-validated data.
What is Pd2Cl2O?
Pd2Cl2O is a metastable semiconducting compound composed of palladium, chlorine, and oxygen.
What is Pd2Cl2O used for?
What is the band gap of Pd2Cl2O?
Is Pd2Cl2O a metal, semiconductor, or insulator?
Is Pd2Cl2O thermodynamically stable?
What is the crystal structure of Pd2Cl2O?
How many polymorphs of Pd2Cl2O are known?
What elements does Pd2Cl2O contain?
Where does the data for Pd2Cl2O come from?
How It Compares
As a unique member of the palladium oxychloride family, this compound serves as a distinct case study for metastable phase formation, occupying a specific niche where palladium-oxygen-chlorine bonding configurations are explored without the direct structural analogs found in more common binary systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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