Na2TiO3
Na2TiO3 is a stable, wide-gap insulating oxide that serves as a structural candidate for advanced sodium-based electrochemical applications.
About Na2TiO3
Na2TiO3 belongs to the class of layered sodium transition-metal oxides, characterized by its wide-band-gap insulating electronic nature. As a near-hull material, it is considered thermodynamically accessible for experimental synthesis and study.
This compound is of significant interest in materials science due to its structural versatility and potential utility in electrochemical energy storage systems. Its layered architecture provides a framework for investigating sodium-ion mobility and intercalation processes.
Key Properties
Cross-validated computational properties for Na2TiO3, 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 Na2TiO3. 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 Na2TiO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.83 | 0.0000 | -2.629 | — |
| C2/c (No. 15) | monoclinic | 3.23 | 0.0000 | -2.633 | — |
| — | — | 3.22 | 0.0030 | -2.626 | — |
| — | — | 3.22 | 0.0039 | -2.625 | — |
| C2/c (No. 15) | monoclinic | 3.21 | 0.0102 | -6.977 | 3.61 |
| — | — | 2.97 | 0.0109 | -2.618 | — |
| C2/m (No. 12) | monoclinic | 1.36 | 0.0981 | -2.535 | — |
| Immm (No. 71) | orthorhombic | 1.32 | 0.1089 | -2.524 | — |
| Immm (No. 71) | orthorhombic | 1.31 | 0.1269 | -6.860 | 3.57 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.76 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.69 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.57 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2TiO3.
Applications
Where Na2TiO3 is used.
Frequently Asked Questions
Common questions about Na2TiO3, answered from cross-validated data.
What is Na2TiO3?
Na2TiO3 is a stable, wide-gap insulating oxide that serves as a structural candidate for advanced sodium-based electrochemical applications.
What is Na2TiO3 used for?
What is the band gap of Na2TiO3?
Is Na2TiO3 a metal, semiconductor, or insulator?
Is Na2TiO3 thermodynamically stable?
What is the crystal structure of Na2TiO3?
How many polymorphs of Na2TiO3 are known?
How is Na2TiO3 synthesized?
What elements does Na2TiO3 contain?
Where does the data for Na2TiO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of sodium transition-metal oxides, Na2TiO3 occupies a distinct niche compared to more conductive or electrochemically active siblings like NaNiO2 or NaCoO2. While many members of this class are explored primarily for their transition-metal redox activity, Na2TiO3 is distinguished by its insulating electronic character, offering a unique structural platform that contrasts with the more metallic behavior found in NaMnO2.
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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