Ti2Bi2O7
Ti2Bi2O7 is a semiconducting perovskite oxide that is theoretically stable enough to be a viable target for laboratory synthesis.
About Ti2Bi2O7
Ti2Bi2O7 is a complex oxide categorized within the perovskite family. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating functional materials with tunable charge transport properties.
Because it sits near the thermodynamic hull, this compound is considered a promising candidate for experimental synthesis. Its structural versatility, supported by multiple reported configurations, suggests potential utility in developing next-generation electronic and optoelectronic devices.
Key Properties
Cross-validated computational properties for Ti2Bi2O7, 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 Ti2Bi2O7. 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 Ti2Bi2O7, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.86 | 0.0133 | -7.960 | 7.32 |
| — | — | 2.63 | 0.0388 | -2.421 | — |
| Fd-3m (No. 227) | cubic | 2.68 | 0.0458 | -2.400 | — |
| Fd-3m (No. 227) | cubic | 2.61 | 0.0466 | -7.927 | 7.36 |
| — | — | 0.00 | 0.4530 | -2.007 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 7.80 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.36 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.55 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.48 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ti2Bi2O7.
Applications
Where Ti2Bi2O7 is used.
Frequently Asked Questions
Common questions about Ti2Bi2O7, answered from cross-validated data.
What is Ti2Bi2O7?
Ti2Bi2O7 is a semiconducting perovskite oxide that is theoretically stable enough to be a viable target for laboratory synthesis.
What is Ti2Bi2O7 used for?
What is the band gap of Ti2Bi2O7?
Is Ti2Bi2O7 a metal, semiconductor, or insulator?
Is Ti2Bi2O7 thermodynamically stable?
What is the crystal structure of Ti2Bi2O7?
How many polymorphs of Ti2Bi2O7 are known?
How is Ti2Bi2O7 synthesized?
What elements does Ti2Bi2O7 contain?
Where does the data for Ti2Bi2O7 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3, which serves as the prototypical ferroelectric perovskite, Ti2Bi2O7 occupies a more specialized niche within the class. While materials like LaMnO3 or LaFeO3 are frequently studied for their magnetic and catalytic properties, Ti2Bi2O7 is distinguished by its unique bismuth-titanium framework, positioning it as an intriguing alternative for applications requiring specific semiconducting behavior rather than the traditional magnetic or insulating characteristics seen in its lanthanum-based siblings.
Related Compounds
Other Perovskite Oxides in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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