AuClO2
AuClO2 is a semiconducting ternary compound of gold, chlorine, and oxygen that exhibits metastable thermodynamic characteristics.
About AuClO2
AuClO2 is a complex inorganic compound containing gold, chlorine, and oxygen. As a semiconducting material, it represents a unique intersection of noble metal chemistry and halide-oxide coordination, offering a distinct electronic profile for research into specialized chemical synthesis.
Despite its existence in multiple structural configurations across various databases, the compound is characterized by its position above the thermodynamic hull. This suggests that while it can be modeled and synthesized under specific conditions, it remains a metastable phase that requires careful handling and precise environmental control.
Key Properties
Cross-validated computational properties for AuClO2, 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 AuClO2. 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 AuClO2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.78 | 0.1159 | -0.061 | — |
| C2221 (No. 20) | orthorhombic | 0.84 | 0.1203 | -0.056 | — |
| C2/c (No. 15) | monoclinic | 0.17 | 0.1265 | -0.050 | — |
| C2/c (No. 15) | monoclinic | 0.26 | 0.3248 | -3.916 | 4.83 |
| P21/m (No. 11) | monoclinic | 0.88 | 0.3290 | -3.912 | 4.86 |
| C2221 (No. 20) | orthorhombic | 0.90 | 0.3552 | -3.886 | 5.18 |
| Pm (No. 6) | monoclinic | — | — | — | 4.62 |
| Pm (No. 6) | monoclinic | — | — | — | 9.96 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.12 |
| Pm (No. 6) | monoclinic | — | — | — | 7.08 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.91 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.86 |
Applications
Where AuClO2 is used.
Frequently Asked Questions
Common questions about AuClO2, answered from cross-validated data.
What is AuClO2?
AuClO2 is a semiconducting ternary compound of gold, chlorine, and oxygen that exhibits metastable thermodynamic characteristics.
What is AuClO2 used for?
What is the band gap of AuClO2?
Is AuClO2 a metal, semiconductor, or insulator?
Is AuClO2 thermodynamically stable?
What is the crystal structure of AuClO2?
How many polymorphs of AuClO2 are known?
What elements does AuClO2 contain?
Where does the data for AuClO2 come from?
How It Compares
As a unique gold-chlorine-oxygen system, AuClO2 occupies a specialized niche within inorganic chemistry. Unlike more common binary oxides or simple gold halides, this compound demonstrates the complexity of ternary gold complexes, serving as an intriguing subject for studies on the limits of chemical stability in noble metal compounds.
Data sources & attribution
- 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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