Sr2Ti6N2O11
Sr2Ti6N2O11 is a semiconducting oxynitride perovskite titanate characterized by its metastable nature and structural complexity.
About Sr2Ti6N2O11
Sr2Ti6N2O11 is a complex oxynitride belonging to the broader family of perovskite titanates. As a semiconducting material, it represents a unique intersection of nitrogen and oxygen coordination within a transition metal framework, offering distinct electronic properties compared to traditional oxide-only counterparts.
While this compound is considered metastable, its structural complexity is highlighted by its presence in multiple crystallographic databases. Its specific arrangement of strontium, titanium, nitrogen, and oxygen atoms makes it a subject of interest for researchers investigating non-oxide perovskite derivatives for advanced functional applications.
Key Properties
Cross-validated computational properties for Sr2Ti6N2O11, 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 Sr2Ti6N2O11. 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 Sr2Ti6N2O11, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.76 | 0.0509 | -3.015 | — |
| Cm (No. 8) | monoclinic | 1.78 | 0.0623 | -8.956 | 4.15 |
| Cm (No. 8) | monoclinic | 1.82 | 0.0634 | -3.003 | — |
| Cm (No. 8) | monoclinic | 2.16 | 0.0644 | -8.954 | 4.11 |
| Cm (No. 8) | monoclinic | 1.76 | 0.0653 | -8.953 | 4.12 |
| Cm (No. 8) | monoclinic | 1.76 | 0.0679 | -2.998 | — |
| Cm (No. 8) | monoclinic | 1.90 | 0.0773 | -8.941 | 4.11 |
| Cm (No. 8) | monoclinic | 1.82 | 0.0937 | -8.924 | 4.10 |
| Cm (No. 8) | monoclinic | — | — | — | 4.11 |
| Cm (No. 8) | monoclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 4.30 |
| Cm (No. 8) | monoclinic | — | — | — | 4.31 |
Applications
Where Sr2Ti6N2O11 is used.
Frequently Asked Questions
Common questions about Sr2Ti6N2O11, answered from cross-validated data.
What is Sr2Ti6N2O11?
Sr2Ti6N2O11 is a semiconducting oxynitride perovskite titanate characterized by its metastable nature and structural complexity.
What is Sr2Ti6N2O11 used for?
What is the band gap of Sr2Ti6N2O11?
Is Sr2Ti6N2O11 a metal, semiconductor, or insulator?
Is Sr2Ti6N2O11 thermodynamically stable?
What is the crystal structure of Sr2Ti6N2O11?
How many polymorphs of Sr2Ti6N2O11 are known?
What elements does Sr2Ti6N2O11 contain?
Where does the data for Sr2Ti6N2O11 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse class of perovskite titanates, Sr2Ti6N2O11 occupies a specialized niche compared to the highly stable and widely utilized SrTiO3 or BaTiO3. While those classic oxides serve as the standard benchmarks for dielectric and ferroelectric research, this oxynitride variant introduces nitrogen into the lattice, shifting the electronic landscape and presenting a more complex, metastable structural profile than the simpler binary or ternary oxides like Ba2TiO4.
Related Compounds
Other Perovskite Titanates in the database.
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)
- 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.
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