TiNb2O7
TiNb2O7 is a semiconducting titanium niobium oxide that is thermodynamically stable and frequently investigated for use in high-performance energy storage devices.
About TiNb2O7
TiNb2O7 is a complex oxide composed of titanium, niobium, and oxygen that exhibits semiconducting electronic properties. Its structural configuration allows for significant interest in electrochemical applications where stable, high-performance materials are required for efficient charge transport.
Because it sits near the hull of thermodynamic stability, this compound is considered highly synthesizable and robust. Its ability to accommodate structural variations makes it a versatile subject for research into next-generation battery electrodes and high-capacity energy storage systems.
Key Properties
Cross-validated computational properties for TiNb2O7, 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 TiNb2O7. 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 TiNb2O7, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.05 | 0.0068 | -9.443 | 4.12 |
| Cm (No. 8) | monoclinic | 2.36 | 0.0095 | -9.440 | 4.20 |
| Cm (No. 8) | monoclinic | 1.93 | 0.0107 | -9.439 | 4.20 |
| Cm (No. 8) | monoclinic | 1.93 | 0.0199 | -2.861 | — |
| Cm (No. 8) | monoclinic | 1.97 | 0.0216 | -2.860 | — |
| Cm (No. 8) | monoclinic | 1.35 | 0.0234 | -9.426 | 4.11 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.33 |
| Cm (No. 8) | monoclinic | — | — | — | 4.13 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.29 |
| Cm (No. 8) | monoclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 4.30 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.33 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiNb2O7.
Applications
Where TiNb2O7 is used.
Frequently Asked Questions
Common questions about TiNb2O7, answered from cross-validated data.
What is TiNb2O7?
TiNb2O7 is a semiconducting titanium niobium oxide that is thermodynamically stable and frequently investigated for use in high-performance energy storage devices.
What is TiNb2O7 used for?
What is the band gap of TiNb2O7?
Is TiNb2O7 a metal, semiconductor, or insulator?
Is TiNb2O7 thermodynamically stable?
What is the crystal structure of TiNb2O7?
What is the density of TiNb2O7?
How many polymorphs of TiNb2O7 are known?
How is TiNb2O7 synthesized?
What elements does TiNb2O7 contain?
Where does the data for TiNb2O7 come from?
How It Compares
As a distinct mixed-metal oxide, TiNb2O7 serves as a specialized member of the broader class of niobium-based transition metal oxides. It is valued for its unique electronic profile and structural flexibility, which distinguish it from simpler binary oxides by offering enhanced performance characteristics for electrochemical cycling.
Data sources & attribution
- 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.
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