NaClO4
Sodium perchlorate · Perchloric acid sodium salt
Sodium perchlorate is a stable, insulating salt widely utilized as a chemical precursor and reagent in various industrial and laboratory applications.
About Sodium perchlorate
Sodium perchlorate is a robust, thermodynamically stable inorganic salt that functions as a wide-gap insulator. Its ability to remain stable under various conditions makes it a reliable chemical intermediate in industrial and laboratory settings. The compound is characterized by a significant structural diversity, with numerous reported arrangements that reflect its versatile chemical nature. As a primary perchlorate salt, it serves as a foundational material for synthesizing other perchlorate-based compounds and specialized chemical agents. Its insulating electronic character is typical for this class of alkali metal oxyanion salts, ensuring predictable behavior in reactive environments.
Key Properties
Cross-validated computational properties for Sodium perchlorate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaClO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NaClO4, 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. |
|---|---|---|---|---|---|
| — | — | 5.91 | 0.0000 | -0.884 | — |
| Cmcm (No. 63) | orthorhombic | 5.47 | 0.0000 | -4.835 | 2.63 |
| — | — | 5.77 | 0.0027 | -0.881 | — |
| I-42m (No. 121) | tetragonal | 5.30 | 0.0039 | -4.831 | 2.66 |
| Pnma (No. 62) | orthorhombic | 5.27 | 0.0205 | -4.814 | 2.76 |
| — | — | 5.84 | 0.0205 | -0.863 | — |
| — | — | 5.56 | 0.0355 | -0.848 | — |
| Cmcm (No. 63) | orthorhombic | 5.92 | 0.0960 | -0.557 | — |
| — | — | 4.80 | 0.1001 | -0.783 | — |
| Pnma (No. 62) | orthorhombic | 5.79 | 0.1086 | -0.545 | — |
| F-43m (No. 216) | cubic | 4.50 | 0.1115 | -4.723 | 2.02 |
| F-43m (No. 216) | cubic | 4.46 | 0.2289 | -0.424 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaClO4.
Applications
Where Sodium perchlorate is used.
Frequently Asked Questions
Common questions about Sodium perchlorate, answered from cross-validated data.
What is NaClO4?
Sodium perchlorate is a stable, insulating salt widely utilized as a chemical precursor and reagent in various industrial and laboratory applications.
What is NaClO4 used for?
What is the band gap of NaClO4?
Is NaClO4 a metal, semiconductor, or insulator?
Is NaClO4 thermodynamically stable?
What is the crystal structure of NaClO4?
What is the density of NaClO4?
How many polymorphs of NaClO4 are known?
How is NaClO4 synthesized?
What elements does NaClO4 contain?
Where does the data for NaClO4 come from?
How It Compares
As a prominent perchlorate salt, this compound serves as a benchmark for the stability and reactivity of the perchlorate anion. It occupies a central role in the study of alkali metal salts, providing a stable platform for understanding the structural preferences of highly oxidized chlorine species.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze NaClO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →