H8K2O14V2
Potassium vanadyl oxalate · Potassium vanadium oxalate
Potassium vanadyl oxalate is a coordination compound containing vanadium in a complexed state with oxalate ligands. It is primarily utilized as a precursor in the synthesis of various vanadium-based materials and catalysts.
HKOV
Overview
Key Properties
Cross-validated computational properties for Potassium vanadyl oxalate, 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.
0.70–2.84 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H8K2O14V2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.84 | 0.0000 | -6.022 | 2.05 |
| P1 (No. 1) | triclinic | 2.71 | 0.0333 | -5.988 | 1.98 |
| P1 (No. 1) | triclinic | 0.70 | 0.1252 | -5.896 | 1.98 |
| No. 0 | unknown | — | — | — | 2.15 |
| P1 (No. 1) | — | — | — | — | — |
Uses
Applications
Where Potassium vanadyl oxalate is used.
Chemical synthesisCatalyst preparationMaterials science research
Reference
Frequently Asked Questions
Common questions about Potassium vanadyl oxalate, answered from cross-validated data.
What is H8K2O14V2?
Potassium vanadyl oxalate is a coordination compound containing vanadium in a complexed state with oxalate ligands. It is primarily utilized as a precursor in the synthesis of various vanadium-based materials and catalysts.
What is H8K2O14V2 used for?
Potassium vanadyl oxalate (H8K2O14V2) is used in chemical synthesis, catalyst preparation, and materials science research.
What is the band gap of H8K2O14V2?
Potassium vanadyl oxalate (H8K2O14V2) has a DFT-computed band gap of 0.70–2.84 eV across 5 reported structures.
Is H8K2O14V2 a metal, semiconductor, or insulator?
With a band gap up to 2.84 eV it is a semiconductor.
Is H8K2O14V2 thermodynamically stable?
Yes — Potassium vanadyl oxalate (H8K2O14V2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H8K2O14V2?
The lowest-energy reported polymorph of Potassium vanadyl oxalate (H8K2O14V2) is triclinic symmetry, space group P1 (No. 1).
What is the density of H8K2O14V2?
The computed density of the ground-state structure of Potassium vanadyl oxalate (H8K2O14V2) is 2.05 g/cm³.
How many polymorphs of H8K2O14V2 are known?
5 structures of H8K2O14V2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does H8K2O14V2 contain?
Potassium vanadyl oxalate (H8K2O14V2) contains H, K, O, and V (4 elements).
Where does the data for H8K2O14V2 come from?
H8K2O14V2 data is cross-referenced from materials_project, cod, aflow.
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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