TeO2
tellurium dioxide · tellurite, paratellurite
Tellurium dioxide is a stable, insulating compound widely used in optical and acousto-optic technologies due to its versatile crystalline structure.
About tellurium dioxide
Tellurium dioxide is a thermodynamically stable oxide that serves as a cornerstone material in modern photonics. Its wide-gap insulating nature and distinct structural versatility allow it to function effectively in high-performance optical components where precise light manipulation is required. The material is remarkably well-documented, with hundreds of reported structures highlighting its adaptability in various crystalline forms. This structural diversity makes it a critical subject for research into solid-state physics and materials engineering. It is primarily utilized in the development of acousto-optic modulators and specialized glass formulations that demand high refractive indices and excellent optical clarity.
Key Properties
Cross-validated computational properties for tellurium dioxide, 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 TeO2. 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 TeO2, 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. |
|---|---|---|---|---|---|
| P41212 (No. 92) | tetragonal | 3.04 | 0.0000 | -1.118 | — |
| P43212 (No. 96) | tetragonal | 3.04 | 0.0000 | -1.118 | — |
| P41212 (No. 92) | tetragonal | 3.04 | 0.0000 | -1.118 | — |
| P212121 (No. 19) | orthorhombic | 2.92 | 0.0000 | -5.841 | 5.66 |
| — | — | 2.11 | 0.0000 | -1.300 | — |
| Pbca (No. 61) | orthorhombic | 2.24 | 0.0004 | -5.841 | 5.65 |
| P41212 (No. 92) | tetragonal | 2.80 | 0.0005 | -5.841 | 5.93 |
| P43212 (No. 96) | tetragonal | 2.80 | 0.0006 | -5.841 | 5.95 |
| P212121 (No. 19) | orthorhombic | 2.83 | 0.0008 | -5.841 | 5.94 |
| Pbca (No. 61) | orthorhombic | 2.19 | 0.0026 | -1.115 | — |
| Pbca (No. 61) | orthorhombic | 2.18 | 0.0026 | -1.115 | — |
| P-1 (No. 2) | triclinic | 2.54 | 0.0111 | -1.107 | — |
Applications
Where tellurium dioxide is used.
Frequently Asked Questions
Common questions about tellurium dioxide, answered from cross-validated data.
What is TeO2?
Tellurium dioxide is a stable, insulating compound widely used in optical and acousto-optic technologies due to its versatile crystalline structure.
What is TeO2 used for?
What is the band gap of TeO2?
Is TeO2 a metal, semiconductor, or insulator?
Is TeO2 thermodynamically stable?
What is the crystal structure of TeO2?
How many polymorphs of TeO2 are known?
What elements does TeO2 contain?
Where does the data for TeO2 come from?
How It Compares
As a highly stable and structurally diverse oxide, tellurium dioxide stands out for its unique ability to exist in multiple stable phases, which provides engineers with a flexible platform for tailoring material properties to specific optical and electronic requirements.
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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