Sr3ZrTi2O9
Sr3ZrTi2O9 is a semiconducting complex oxide in the perovskite titanate family that is considered a promising candidate for experimental synthesis.
About Sr3ZrTi2O9
Sr3ZrTi2O9 is a complex oxide belonging to the perovskite titanate class, characterized by its semiconducting electronic nature. Its structural configuration incorporates zirconium into the titanate framework, which influences its potential for specialized dielectric or catalytic applications.
As a near-hull stable material, it is considered a viable candidate for experimental synthesis. The integration of zirconium into the lattice provides a distinct chemical environment compared to simpler binary or ternary titanates, making it a valuable subject for investigating structure-property relationships in complex oxides.
Key Properties
Cross-validated computational properties for Sr3ZrTi2O9, 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.
Reported Structures
Lowest-energy structures reported for Sr3ZrTi2O9, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.94 | 0.0180 | -8.500 | 5.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.34 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.20 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Sr3ZrTi2O9 is used.
Frequently Asked Questions
Common questions about Sr3ZrTi2O9, answered from cross-validated data.
What is Sr3ZrTi2O9?
Sr3ZrTi2O9 is a semiconducting complex oxide in the perovskite titanate family that is considered a promising candidate for experimental synthesis.
What is Sr3ZrTi2O9 used for?
What is the band gap of Sr3ZrTi2O9?
Is Sr3ZrTi2O9 a metal, semiconductor, or insulator?
Is Sr3ZrTi2O9 thermodynamically stable?
What is the crystal structure of Sr3ZrTi2O9?
What is the density of Sr3ZrTi2O9?
How many polymorphs of Sr3ZrTi2O9 are known?
What elements does Sr3ZrTi2O9 contain?
Where does the data for Sr3ZrTi2O9 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse family of perovskite titanates, Sr3ZrTi2O9 occupies a niche position alongside layered structures like Sr3Ti2O7. While classic members such as SrTiO3 and BaTiO3 are widely utilized for their robust dielectric properties, Sr3ZrTi2O9 offers a more complex stoichiometry that allows for fine-tuning of electronic behavior through cationic substitution.
Related Compounds
Other Perovskite Titanates 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).
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