Ba2TiO4
Ba2TiO4 is a thermodynamically stable, wide-gap insulating perovskite oxide used in advanced ceramic and materials science research.
About Ba2TiO4
Ba2TiO4 is a thermodynamically stable member of the perovskite oxide family, characterized by its wide-gap insulating electronic profile. Its structural integrity and stability on the convex hull make it a significant subject for solid-state chemistry investigations.
As a robust insulating oxide, this compound plays a role in the development of advanced dielectric and ceramic materials. Its well-documented structural diversity across multiple databases highlights its importance in fundamental materials science research.
Key Properties
Cross-validated computational properties for Ba2TiO4, 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 Ba2TiO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.14 | 0.0000 | -7.903 | 5.09 |
| Pna21 (No. 33) | orthorhombic | 4.36 | 0.0014 | -7.901 | 5.13 |
| P4/mmm (No. 123) | tetragonal | 1.88 | 0.1598 | -7.743 | 4.61 |
| P21/c (No. 14) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.61 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.85 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.22 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.09 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.73 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.96 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2TiO4.
Applications
Where Ba2TiO4 is used.
Frequently Asked Questions
Common questions about Ba2TiO4, answered from cross-validated data.
What is Ba2TiO4?
Ba2TiO4 is a thermodynamically stable, wide-gap insulating perovskite oxide used in advanced ceramic and materials science research.
What is Ba2TiO4 used for?
What is the band gap of Ba2TiO4?
Is Ba2TiO4 a metal, semiconductor, or insulator?
Is Ba2TiO4 thermodynamically stable?
What is the crystal structure of Ba2TiO4?
What is the density of Ba2TiO4?
How many polymorphs of Ba2TiO4 are known?
How is Ba2TiO4 synthesized?
What elements does Ba2TiO4 contain?
Where does the data for Ba2TiO4 come from?
How It Compares
Within the perovskite oxides class.
While Ba2TiO4 shares the perovskite oxide classification with widely recognized functional materials like BaTiO3, it occupies a distinct structural niche. Unlike the highly versatile and ferroelectric BaTiO3, Ba2TiO4 is primarily studied for its stability and insulating characteristics, positioning it as a specialized component within the broader landscape of titanate-based ceramics.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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