Na2ZrO3
Sodium metazirconate · Sodium zirconate
Sodium metazirconate is a ceramic material composed of sodium, zirconium, and oxygen. It is primarily studied for its ability to capture carbon dioxide from gas streams at elevated temperatures.
Overview
Key Properties
Cross-validated computational properties for Sodium metazirconate, 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.
4.35 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.
2
2 databases, 1 space group
Crystallography
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 | 4.35 | 0.0000 | -7.212 | 4.15 |
| C2/c (No. 15) | — | — | — | — | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2ZrO3.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Sodium metazirconate is used.
Carbon dioxide captureSolid electrolyte researchCeramic manufacturing
Reference
Frequently Asked Questions
Common questions about Sodium metazirconate, answered from cross-validated data.
What is Na2ZrO3?
Sodium metazirconate is a ceramic material composed of sodium, zirconium, and oxygen. It is primarily studied for its ability to capture carbon dioxide from gas streams at elevated temperatures.
What is Na2ZrO3 used for?
Sodium metazirconate (Na2ZrO3) is used in carbon dioxide capture, solid electrolyte research, and ceramic manufacturing.
What is the band gap of Na2ZrO3?
Sodium metazirconate (Na2ZrO3) has a DFT-computed band gap of 4.35 eV across 2 reported structures.
Is Na2ZrO3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.35 eV it is an insulator / wide-band-gap material.
Is Na2ZrO3 thermodynamically stable?
Yes — Sodium metazirconate (Na2ZrO3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2ZrO3?
The lowest-energy reported polymorph of Sodium metazirconate (Na2ZrO3) is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Na2ZrO3?
The computed density of the ground-state structure of Sodium metazirconate (Na2ZrO3) is 4.15 g/cm³.
How many polymorphs of Na2ZrO3 are known?
2 structures of Na2ZrO3 are reported across 2 databases, spanning 1 distinct space group.
How is Na2ZrO3 synthesized?
Literature-reported routes for Na2ZrO3 include sol-gel (3 procedures documented).
What elements does Na2ZrO3 contain?
Sodium metazirconate (Na2ZrO3) contains Na, O, and Zr (3 elements).
Where does the data for Na2ZrO3 come from?
Na2ZrO3 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Na2ZrO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →