HgO2
mercury peroxide · mercury(II) peroxide
Mercury peroxide is an inorganic compound composed of mercury and oxygen. It is primarily studied as a chemical intermediate and is known for its unstable nature compared to more common mercury oxides.
HgO
Overview
Key Properties
Cross-validated computational properties for mercury peroxide, 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.
0.05–0.37 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.
0.359 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.
211
3 databases, 29 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HgO2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.31 | 0.3593 | -3.466 | 8.05 |
| C2/m (No. 12) | monoclinic | 0.05 | 0.3650 | -3.460 | 7.93 |
| C2/m (No. 12) | monoclinic | 0.15 | 0.3817 | -3.443 | 7.98 |
| C2/m (No. 12) | monoclinic | 0.37 | 0.3918 | -3.433 | 8.08 |
| P2/m (No. 10) | Monoclinic | — | — | — | 7.64 |
| C2/c (No. 15) | Monoclinic | — | — | — | 10.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.50 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.10 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.04 |
| P2/m (No. 10) | Monoclinic | — | — | — | 7.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.66 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.17 |
Uses
Applications
Where mercury peroxide is used.
chemical researchspecialized oxidation reactions
Reference
Frequently Asked Questions
Common questions about mercury peroxide, answered from cross-validated data.
What is HgO2?
Mercury peroxide is an inorganic compound composed of mercury and oxygen. It is primarily studied as a chemical intermediate and is known for its unstable nature compared to more common mercury oxides.
More questions
What is HgO2 used for?
mercury peroxide (HgO2) is used in chemical research and specialized oxidation reactions.
What is the band gap of HgO2?
mercury peroxide (HgO2) has a DFT-computed band gap of 0.05–0.37 eV across 211 reported structures.
Is HgO2 a metal, semiconductor, or insulator?
With a band gap up to 0.37 eV it is a semiconductor.
Is HgO2 thermodynamically stable?
mercury peroxide (HgO2) has a lowest energy above hull of 0.359 eV/atom (above hull).
What is the crystal structure of HgO2?
The lowest-energy reported polymorph of mercury peroxide (HgO2) is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of HgO2?
The computed density of the ground-state structure of mercury peroxide (HgO2) is 8.05 g/cm³.
How many polymorphs of HgO2 are known?
211 structures of HgO2 are reported across 3 databases, spanning 29 distinct space groups.
What elements does HgO2 contain?
mercury peroxide (HgO2) contains Hg and O (2 elements).
Where does the data for HgO2 come from?
HgO2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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