BaTeO3
barium tellurite
Barium tellurite is a stable, insulating inorganic compound used in materials research for its distinct crystalline structure and dielectric potential.
About barium tellurite
Barium tellurite is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the tellurite family, it exhibits significant structural versatility, supported by multiple documented crystalline phases that highlight its robust chemical identity.
This material is of interest for its dielectric and optical properties, which are typical of wide-gap oxides containing heavy metal cations. Its stability on the convex hull suggests it is a well-defined phase suitable for further investigation in specialized electronic and ceramic applications.
Key Properties
Cross-validated computational properties for barium tellurite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaTeO3. 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 BaTeO3, 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/m (No. 11) | monoclinic | 2.80 | 0.0000 | -2.084 | — |
| P21/m (No. 11) | monoclinic | 2.71 | 0.0000 | -6.338 | 5.49 |
| — | — | — | 0.0000 | -2.185 | — |
| Pnma (No. 62) | orthorhombic | 3.17 | 0.0093 | -6.329 | 5.50 |
| — | — | 3.05 | 0.0107 | -2.175 | — |
| — | — | 3.55 | 0.0343 | -2.151 | — |
| — | — | 3.52 | 0.0586 | -2.127 | — |
| — | — | 1.30 | 0.0958 | -2.090 | — |
| — | — | 3.57 | 0.1118 | -2.073 | — |
| — | — | 0.74 | 0.1291 | -2.056 | — |
| — | — | 0.00 | 0.1555 | -2.030 | — |
| — | — | 0.00 | 0.1559 | -2.029 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaTeO3.
Applications
Where barium tellurite is used.
Frequently Asked Questions
Common questions about barium tellurite, answered from cross-validated data.
What is BaTeO3?
Barium tellurite is a stable, insulating inorganic compound used in materials research for its distinct crystalline structure and dielectric potential.
What is BaTeO3 used for?
What is the band gap of BaTeO3?
Is BaTeO3 a metal, semiconductor, or insulator?
Is BaTeO3 thermodynamically stable?
What is the crystal structure of BaTeO3?
How many polymorphs of BaTeO3 are known?
How is BaTeO3 synthesized?
What elements does BaTeO3 contain?
Where does the data for BaTeO3 come from?
How It Compares
As a stable tellurite phase, this compound serves as a fundamental example of barium-based oxo-anion structures. It represents a baseline for understanding the structural chemistry of alkaline earth tellurites, providing a reliable crystalline framework for researchers exploring the broader landscape of tellurium-oxygen coordination environments.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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