ZrTiO4
Zirconium titanate · Zirconium titanium oxide
Zirconium titanate is a semiconducting oxide ceramic primarily used for its dielectric properties in high-frequency electronic devices.
About Zirconium titanate
Zirconium titanate is a semiconducting oxide that plays a vital role in modern materials science due to its unique dielectric characteristics. It exists as a metastable phase, requiring careful synthesis to maintain its structural integrity for specialized technological applications.
This compound is highly valued in the development of high-frequency electronics and ceramic components. Its ability to maintain stable performance under varying conditions makes it a critical material for microwave resonators and other frequency-selective devices.
Key Properties
Cross-validated computational properties for Zirconium titanate, 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 ZrTiO4. 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 ZrTiO4, 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 | 2.66 | 0.0259 | -3.458 | — |
| — | — | 3.17 | 0.0307 | -3.407 | — |
| P21212 (No. 18) | orthorhombic | 2.64 | 0.0468 | -3.437 | — |
| P1 (No. 1) | triclinic | 2.84 | 0.0468 | -9.653 | 4.82 |
| P21212 (No. 18) | orthorhombic | 2.62 | 0.0669 | -9.633 | 4.93 |
| P1 (No. 1) | triclinic | — | — | — | 4.97 |
| P1 (No. 1) | triclinic | — | — | — | 5.19 |
| P1 (No. 1) | triclinic | — | — | — | 4.82 |
| P21212 (No. 18) | orthorhombic | — | — | — | 4.79 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 5.12 |
| P21212 (No. 18) | orthorhombic | — | — | — | 5.13 |
| P21212 (No. 18) | orthorhombic | — | — | — | 4.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrTiO4.
Applications
Where Zirconium titanate is used.
Patent Landscape
1 patent reference ZrTiO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4758542 | Low thermal expansion ZrTiO.sub.4 --Al.sub.2 TiO.sub.5 --ZrO.sub.2 compositions | — | — |
Frequently Asked Questions
Common questions about Zirconium titanate, answered from cross-validated data.
What is ZrTiO4?
Zirconium titanate is a semiconducting oxide ceramic primarily used for its dielectric properties in high-frequency electronic devices.
What is ZrTiO4 used for?
What is the band gap of ZrTiO4?
Is ZrTiO4 a metal, semiconductor, or insulator?
Is ZrTiO4 thermodynamically stable?
What is the crystal structure of ZrTiO4?
What is the density of ZrTiO4?
How many polymorphs of ZrTiO4 are known?
How is ZrTiO4 synthesized?
What elements does ZrTiO4 contain?
Where does the data for ZrTiO4 come from?
How It Compares
As a specialized oxide, zirconium titanate serves as a foundational material for high-performance dielectric applications. While it exists as a metastable phase, it remains a key subject of study for engineers seeking to optimize temperature-stable ceramic resonators in the absence of more complex multi-component systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
- 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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