O3S1Zr1
Zirconium sulfite · Zirconium(IV) sulfite
Zirconium sulfite is an inorganic compound that serves as a source of zirconium and sulfur in various chemical processes. It is primarily utilized in specialized chemical synthesis and as a precursor for the development of advanced materials.
Key Properties
Cross-validated computational properties for Zirconium sulfite, 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 O3S1Zr1, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 1.60 | 0.5407 | -6.968 | 1.70 |
| No. 0 | unknown | — | — | — | 0.17 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where Zirconium sulfite is used.
Frequently Asked Questions
Common questions about Zirconium sulfite, answered from cross-validated data.
What is O3S1Zr1?
Zirconium sulfite is an inorganic compound that serves as a source of zirconium and sulfur in various chemical processes. It is primarily utilized in specialized chemical synthesis and as a precursor for the development of advanced materials.
What is O3S1Zr1 used for?
What is the band gap of O3S1Zr1?
Is O3S1Zr1 a metal, semiconductor, or insulator?
Is O3S1Zr1 thermodynamically stable?
What is the crystal structure of O3S1Zr1?
What is the density of O3S1Zr1?
How many polymorphs of O3S1Zr1 are known?
What elements does O3S1Zr1 contain?
Where does the data for O3S1Zr1 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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