Ca2TiO4
Ca2TiO4 is a metastable semiconducting oxide belonging to the perovskite-related family of materials.
About Ca2TiO4
Ca2TiO4 is a semiconducting oxide that belongs to the extensive family of perovskite-related materials. As a metastable compound, it represents a unique structural configuration within the calcium-titanium-oxygen system, offering distinct electronic properties that differentiate it from more common, highly stable titanates.
This material is of significant interest in solid-state chemistry due to its complex structural diversity, with multiple reported phases across various databases. Its role as a semiconductor makes it a subject of ongoing research for potential electronic and catalytic applications where specific band structures are required.
Key Properties
Cross-validated computational properties for Ca2TiO4, 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 Ca2TiO4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 1.57 | 0.0361 | -7.977 | 3.58 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.58 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.72 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.66 |
| I4/mmm (No. 139) | — | — | — | — | — |
Applications
Where Ca2TiO4 is used.
Frequently Asked Questions
Common questions about Ca2TiO4, answered from cross-validated data.
What is Ca2TiO4?
Ca2TiO4 is a metastable semiconducting oxide belonging to the perovskite-related family of materials.
What is Ca2TiO4 used for?
What is the band gap of Ca2TiO4?
Is Ca2TiO4 a metal, semiconductor, or insulator?
Is Ca2TiO4 thermodynamically stable?
What is the crystal structure of Ca2TiO4?
What is the density of Ca2TiO4?
How many polymorphs of Ca2TiO4 are known?
What elements does Ca2TiO4 contain?
Where does the data for Ca2TiO4 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse class of perovskite oxides, Ca2TiO4 stands out for its metastability compared to the highly stable and widely utilized BaTiO3. While many members of this class, such as LaMnO3 or LaFeO3, are characterized by their robust perovskite frameworks and magnetic properties, Ca2TiO4 exhibits a different structural arrangement that highlights the sensitivity of the calcium-titanium system to synthesis conditions.
Related Compounds
Other Perovskite Oxides 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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