Na2ZrO3
sodium zirconate
Sodium zirconate is a stable insulating oxide used primarily in carbon capture and gas purification applications.
About sodium zirconate
Sodium zirconate is a thermodynamically stable member of the perovskite oxide family, characterized by its wide-band-gap insulating electronic structure. Its robust chemical framework makes it a subject of interest for advanced materials engineering where structural integrity is paramount.
This compound is primarily utilized for its chemical reactivity with carbon dioxide, positioning it as a functional material for environmental remediation and gas separation technologies. Its stable nature ensures reliable performance in demanding thermal environments.
Key Properties
Cross-validated computational properties for sodium zirconate, aggregated across 2 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 Na2ZrO3. 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 Na2ZrO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.62 | 0.0000 | -2.802 | — |
| — | — | 4.51 | 0.0000 | -2.777 | — |
| C2/c (No. 15) | monoclinic | 4.35 | 0.0000 | -7.212 | 4.15 |
| — | — | 3.89 | 0.0464 | -2.730 | — |
| — | — | 3.89 | 0.0464 | -2.730 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2ZrO3.
Applications
Where sodium zirconate is used.
Frequently Asked Questions
Common questions about sodium zirconate, answered from cross-validated data.
What is Na2ZrO3?
Sodium zirconate is a stable insulating oxide used primarily in carbon capture and gas purification applications.
What is Na2ZrO3 used for?
What is the band gap of Na2ZrO3?
Is Na2ZrO3 a metal, semiconductor, or insulator?
Is Na2ZrO3 thermodynamically stable?
What is the crystal structure of Na2ZrO3?
How many polymorphs of Na2ZrO3 are known?
How is Na2ZrO3 synthesized?
What elements does Na2ZrO3 contain?
Where does the data for Na2ZrO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the transition metal-based perovskites such as LaNiO3 or LaMnO3, which are frequently studied for their complex magnetic and metallic properties, sodium zirconate is distinguished by its insulating character and specific role in chemical absorption processes rather than electronic or catalytic applications common to its siblings like BaTiO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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