Sr2CaTi6N2O11
Sr2CaTi6N2O11 is a semiconducting oxynitride compound that serves as a complex structural model in materials science research.
About Sr2CaTi6N2O11
Sr2CaTi6N2O11 is a complex quaternary oxynitride compound containing strontium, calcium, and titanium. As a semiconducting material, it represents a unique intersection of nitrogen and oxygen coordination within a transition metal framework, offering potential for tunable electronic properties in specialized solid-state applications.
While the compound is currently identified as being thermodynamically unstable relative to its constituent phases, it remains a subject of interest for researchers mapping the structural landscape of complex oxynitrides. Its existence across multiple reported structures highlights the diverse ways these elements can arrange themselves under varying synthesis conditions.
Key Properties
Cross-validated computational properties for Sr2CaTi6N2O11, 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.
Reported Structures
Lowest-energy structures reported for Sr2CaTi6N2O11, 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 | 0.00 | 0.1522 | -8.727 | 4.19 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1541 | -8.725 | 4.30 |
| P1 (No. 1) | triclinic | 0.00 | 0.1541 | -8.725 | 4.29 |
| P1 (No. 1) | triclinic | 0.00 | 0.1602 | -8.719 | 4.24 |
| P1 (No. 1) | triclinic | 0.00 | 0.1706 | -8.709 | 4.10 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1773 | -8.702 | 4.27 |
| Cm (No. 8) | monoclinic | 0.11 | 0.2035 | -8.676 | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 4.37 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.27 |
| P1 (No. 1) | Triclinic | — | — | — | 4.29 |
| P1 (No. 1) | Triclinic | — | — | — | 4.36 |
| P1 (No. 1) | Triclinic | — | — | — | 4.47 |
Frequently Asked Questions
Common questions about Sr2CaTi6N2O11, answered from cross-validated data.
What is Sr2CaTi6N2O11?
Sr2CaTi6N2O11 is a semiconducting oxynitride compound that serves as a complex structural model in materials science research.
What is the band gap of Sr2CaTi6N2O11?
Is Sr2CaTi6N2O11 a metal, semiconductor, or insulator?
Is Sr2CaTi6N2O11 thermodynamically stable?
What is the crystal structure of Sr2CaTi6N2O11?
What is the density of Sr2CaTi6N2O11?
How many polymorphs of Sr2CaTi6N2O11 are known?
What elements does Sr2CaTi6N2O11 contain?
Where does the data for Sr2CaTi6N2O11 come from?
How It Compares
As a member of the broader family of complex oxynitrides, Sr2CaTi6N2O11 serves as an intriguing case study in structural complexity. Unlike more stable, well-characterized oxides, this compound demonstrates the challenges of stabilizing nitrogen-incorporated lattices, positioning it as an important reference point for understanding the limits of phase stability in multi-component transition metal systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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