ZrS2O9
This compound is a zirconium-based sulfur-oxygen material that functions as an inorganic salt. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of advanced ceramic or catalytic materials.
OSZr
Overview
Key Properties
Cross-validated computational properties for ZrS2O9, 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.
0.19–0.51 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.
0.163 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.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZrS2O9, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.51 | 0.1634 | -7.107 | 2.70 |
| P21/c (No. 14) | monoclinic | 0.19 | 0.1722 | -7.098 | 2.66 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.76 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where ZrS2O9 is used.
Chemical researchCatalyst synthesisCeramic precursor materials
Reference
Frequently Asked Questions
Common questions about ZrS2O9, answered from cross-validated data.
What is ZrS2O9?
This compound is a zirconium-based sulfur-oxygen material that functions as an inorganic salt. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of advanced ceramic or catalytic materials.
What is ZrS2O9 used for?
ZrS2O9 is used in chemical research, catalyst synthesis, and ceramic precursor materials.
What is the band gap of ZrS2O9?
ZrS2O9 has a DFT-computed band gap of 0.19–0.51 eV across 6 reported structures.
Is ZrS2O9 a metal, semiconductor, or insulator?
With a band gap up to 0.51 eV it is a semiconductor.
Is ZrS2O9 thermodynamically stable?
ZrS2O9 has a lowest energy above hull of 0.163 eV/atom (above hull).
What is the crystal structure of ZrS2O9?
The lowest-energy reported polymorph of ZrS2O9 is triclinic symmetry, space group P-1 (No. 2).
What is the density of ZrS2O9?
The computed density of the ground-state structure of ZrS2O9 is 2.70 g/cm³.
How many polymorphs of ZrS2O9 are known?
6 structures of ZrS2O9 are reported across 3 databases, spanning 2 distinct space groups.
What elements does ZrS2O9 contain?
ZrS2O9 contains O, S, and Zr (3 elements).
Where does the data for ZrS2O9 come from?
ZrS2O9 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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