Pd2Cl2O
This compound is an inorganic palladium-based material containing chlorine and oxygen. It is primarily utilized as a precursor or intermediate in specialized chemical synthesis and catalytic research.
ClOPd
Overview
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.
0.46 eV
Range across DFT structures
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.
0.036 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.46 | 0.0360 | -4.615 | 4.72 |
| P1 (No. 1) | Triclinic | — | — | — | 6.59 |
| P1 (No. 1) | Triclinic | — | — | — | 5.32 |
| P1 (No. 1) | Triclinic | — | — | — | 5.41 |
| I41/amd (No. 141) | — | — | — | — | — |
Uses
Applications
Where Pd2Cl2O is used.
Chemical synthesisCatalysis researchMaterials science development
Reference
Frequently Asked Questions
Common questions about Pd2Cl2O, answered from cross-validated data.
What is Pd2Cl2O?
This compound is an inorganic palladium-based material containing chlorine and oxygen. It is primarily utilized as a precursor or intermediate in specialized chemical synthesis and catalytic research.
More questions
What is Pd2Cl2O used for?
Pd2Cl2O is used in chemical synthesis, catalysis research, and materials science development.
What is the band gap of Pd2Cl2O?
Pd2Cl2O has a DFT-computed band gap of 0.46 eV across 5 reported structures.
Is Pd2Cl2O a metal, semiconductor, or insulator?
With a band gap up to 0.46 eV it is a semiconductor.
Is Pd2Cl2O thermodynamically stable?
Pd2Cl2O has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of Pd2Cl2O?
The lowest-energy reported polymorph of Pd2Cl2O is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of Pd2Cl2O?
The computed density of the ground-state structure of Pd2Cl2O is 4.72 g/cm³.
How many polymorphs of Pd2Cl2O are known?
5 structures of Pd2Cl2O are reported across 3 databases, spanning 2 distinct space groups.
What elements does Pd2Cl2O contain?
Pd2Cl2O contains Cl, O, and Pd (3 elements).
Where does the data for Pd2Cl2O come from?
Pd2Cl2O data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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