Ca2Ti6N2O11
Ca2Ti6N2O11 is a metastable semiconducting oxynitride perovskite titanate used in advanced materials research.
About Ca2Ti6N2O11
Ca2Ti6N2O11 is a complex oxynitride belonging to the perovskite titanate class. As a semiconducting material, it exhibits unique electronic properties derived from its specific nitrogen and oxygen coordination within the titanate framework. Its metastable nature makes it a subject of significant interest for researchers studying phase stability and structural transformations in complex oxides.
This compound is primarily utilized in materials science research to explore the intersection of nitrogen-doped perovskites and their electronic behavior. By integrating nitrogen into the lattice, it offers a distinct alternative to traditional oxide-only structures, providing a platform for investigating how anion substitution influences the semiconducting characteristics of the titanate family.
Key Properties
Cross-validated computational properties for Ca2Ti6N2O11, 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 Ca2Ti6N2O11, 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 | 1.82 | 0.0603 | -8.996 | 3.64 |
| Cm (No. 8) | monoclinic | 2.27 | 0.0702 | -8.986 | 3.59 |
| P1 (No. 1) | triclinic | 2.14 | 0.0744 | -8.982 | 3.58 |
| Cm (No. 8) | monoclinic | 1.98 | 0.0746 | -8.982 | 3.65 |
| Cm (No. 8) | monoclinic | 2.08 | 0.0793 | -8.977 | 3.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.64 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.79 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.70 |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.59 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.65 |
Applications
Where Ca2Ti6N2O11 is used.
Frequently Asked Questions
Common questions about Ca2Ti6N2O11, answered from cross-validated data.
What is Ca2Ti6N2O11?
Ca2Ti6N2O11 is a metastable semiconducting oxynitride perovskite titanate used in advanced materials research.
What is Ca2Ti6N2O11 used for?
What is the band gap of Ca2Ti6N2O11?
Is Ca2Ti6N2O11 a metal, semiconductor, or insulator?
Is Ca2Ti6N2O11 thermodynamically stable?
What is the crystal structure of Ca2Ti6N2O11?
What is the density of Ca2Ti6N2O11?
How many polymorphs of Ca2Ti6N2O11 are known?
What elements does Ca2Ti6N2O11 contain?
Where does the data for Ca2Ti6N2O11 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse family of perovskite titanates, Ca2Ti6N2O11 stands out as a specialized oxynitride compared to the widely utilized and thermodynamically stable standard-bearers like CaTiO3 or BaTiO3. While its siblings are often characterized by their robust dielectric or ferroelectric properties, this compound represents a more niche, metastable phase that pushes the boundaries of conventional titanate chemistry through its unique anionic composition.
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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