NaTiO2
Sodium titanium dioxide is a crystalline inorganic compound often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies due to its layered structure.
Overview
Key Properties
Cross-validated computational properties for NaTiO2, aggregated across 4 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.
0.09 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.
0.008 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaTiO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0081 | -7.566 | 4.02 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0427 | -7.532 | 3.99 |
| Pbca (No. 61) | orthorhombic | 0.09 | 0.0821 | -7.492 | 3.35 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 3.35 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 3.47 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 3.43 |
| Fd-3m (No. 227) | Cubic | — | — | — | 3.99 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.18 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.10 |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | orthorhombic | — | — | — | 0.87 |
Uses
Applications
Where NaTiO2 is used.
Battery researchEnergy storage materials developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about NaTiO2, answered from cross-validated data.
What is NaTiO2?
Sodium titanium dioxide is a crystalline inorganic compound often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies due to its layered structure.
More questions
What is NaTiO2 used for?
NaTiO2 is used in battery research, energy storage materials development, and solid-state chemistry studies.
What is the band gap of NaTiO2?
NaTiO2 has a DFT-computed band gap of 0.09 eV across 13 reported structures.
Is NaTiO2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is NaTiO2 thermodynamically stable?
NaTiO2 has a lowest energy above hull of 0.008 eV/atom (near hull (likely stable)).
What is the crystal structure of NaTiO2?
The lowest-energy reported polymorph of NaTiO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of NaTiO2?
The computed density of the ground-state structure of NaTiO2 is 4.02 g/cm³.
How many polymorphs of NaTiO2 are known?
13 structures of NaTiO2 are reported across 4 databases, spanning 5 distinct space groups.
What elements does NaTiO2 contain?
NaTiO2 contains Na, O, and Ti (3 elements).
Where does the data for NaTiO2 come from?
NaTiO2 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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