AuClO2
Gold chlorite is an inorganic chemical compound containing gold, chlorine, and oxygen. It is primarily studied in specialized chemical research contexts involving gold oxidation states and coordination chemistry.
AuClO
Overview
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.
0.26–0.90 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.
0.338 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 4 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.26 | 0.3378 | -3.916 | 4.83 |
| P21/m (No. 11) | monoclinic | 0.88 | 0.3420 | -3.912 | 4.86 |
| C2221 (No. 20) | orthorhombic | 0.90 | 0.3682 | -3.886 | 5.18 |
| C2221 (No. 20) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.86 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.96 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.12 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.62 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.91 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.08 |
Uses
Applications
Where AuClO2 is used.
Chemical researchGold coordination chemistry studies
Reference
Frequently Asked Questions
Common questions about AuClO2, answered from cross-validated data.
What is AuClO2?
Gold chlorite is an inorganic chemical compound containing gold, chlorine, and oxygen. It is primarily studied in specialized chemical research contexts involving gold oxidation states and coordination chemistry.
More questions
What is AuClO2 used for?
AuClO2 is used in chemical research and gold coordination chemistry studies.
What is the band gap of AuClO2?
AuClO2 has a DFT-computed band gap of 0.26–0.90 eV across 12 reported structures.
Is AuClO2 a metal, semiconductor, or insulator?
With a band gap up to 0.90 eV it is a semiconductor.
Is AuClO2 thermodynamically stable?
AuClO2 has a lowest energy above hull of 0.338 eV/atom (above hull).
What is the crystal structure of AuClO2?
The lowest-energy reported polymorph of AuClO2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of AuClO2?
The computed density of the ground-state structure of AuClO2 is 4.83 g/cm³.
How many polymorphs of AuClO2 are known?
12 structures of AuClO2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does AuClO2 contain?
AuClO2 contains Au, Cl, and O (3 elements).
Where does the data for AuClO2 come from?
AuClO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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