ZrSO4
Zirconium sulfate is a stable, insulating inorganic compound characterized by its structural diversity and potential for specialized material applications.
About ZrSO4
Zirconium sulfate is a chemically robust inorganic compound that sits on the convex hull, indicating high thermodynamic stability. As a wide-gap insulator, it possesses electronic properties characteristic of materials that resist electrical conduction, making it a subject of interest for specialized dielectric applications.
Its structural versatility is highlighted by multiple reported configurations, allowing researchers to study various phases of this zirconium-based salt. This compound serves as a fundamental building block in inorganic chemistry, providing a stable platform for exploring the interactions between zirconium, sulfur, and oxygen.
Key Properties
Cross-validated computational properties for ZrSO4, 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.
Reported Structures
Lowest-energy structures reported for ZrSO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.57 | 0.0000 | -7.481 | 4.44 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.07 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.98 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.93 |
| Pnma (No. 62) | orthorhombic | — | — | — | 0.76 |
Applications
Where ZrSO4 is used.
Frequently Asked Questions
Common questions about ZrSO4, answered from cross-validated data.
What is ZrSO4?
Zirconium sulfate is a stable, insulating inorganic compound characterized by its structural diversity and potential for specialized material applications.
What is ZrSO4 used for?
What is the band gap of ZrSO4?
Is ZrSO4 a metal, semiconductor, or insulator?
Is ZrSO4 thermodynamically stable?
What is the crystal structure of ZrSO4?
What is the density of ZrSO4?
How many polymorphs of ZrSO4 are known?
What elements does ZrSO4 contain?
Where does the data for ZrSO4 come from?
How It Compares
As a standalone representative of its chemical class, zirconium sulfate serves as a baseline for understanding the stability and electronic behavior of zirconium-based sulfates. It demonstrates the inherent structural flexibility and thermodynamic resilience that define this group of materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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