Li2TeO4
Li2TeO4 is a thermodynamically stable semiconducting lithium oxide characterized by its diverse structural arrangements.
About Li2TeO4
Li2TeO4 is a semiconducting member of the lithium oxide family that occupies a stable position on the thermodynamic convex hull. Its structural integrity and electronic nature make it a subject of interest for researchers investigating the fundamental behavior of complex lithium-based oxides.
As a material with multiple reported structural configurations, it serves as a valuable case study for understanding phase stability in ternary lithium-tellurium-oxygen systems. Its role in the broader class of lithium oxides is defined by its distinct chemical composition and stable crystalline framework.
Key Properties
Cross-validated computational properties for Li2TeO4, 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 Li2TeO4. 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 Li2TeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.71 | 0.0000 | -1.791 | — |
| P4122 (No. 91) | tetragonal | 2.37 | 0.0000 | -1.680 | — |
| P4122 (No. 91) | tetragonal | 2.27 | 0.0000 | -5.772 | 4.55 |
| — | — | 2.29 | 0.0290 | -1.762 | — |
| — | — | 2.72 | 0.0730 | -1.718 | — |
| — | — | 2.26 | 0.1596 | -1.631 | — |
| P4122 (No. 91) | tetragonal | — | — | — | 4.51 |
| P4122 (No. 91) | tetragonal | — | — | — | 4.29 |
| P4122 (No. 91) | tetragonal | — | — | — | 4.43 |
| P4122 (No. 91) | tetragonal | — | — | — | 4.61 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2TeO4.
Applications
Where Li2TeO4 is used.
Frequently Asked Questions
Common questions about Li2TeO4, answered from cross-validated data.
What is Li2TeO4?
Li2TeO4 is a thermodynamically stable semiconducting lithium oxide characterized by its diverse structural arrangements.
What is Li2TeO4 used for?
What is the band gap of Li2TeO4?
Is Li2TeO4 a metal, semiconductor, or insulator?
Is Li2TeO4 thermodynamically stable?
What is the crystal structure of Li2TeO4?
How many polymorphs of Li2TeO4 are known?
How is Li2TeO4 synthesized?
What elements does Li2TeO4 contain?
Where does the data for Li2TeO4 come from?
How It Compares
Within the lithium oxides class.
Unlike high-capacity cathode materials such as LiCoO2 or LiMn2O4 that are widely utilized in commercial batteries, Li2TeO4 represents a more specialized structural archetype within the lithium oxide class. While compounds like Li2O serve as fundamental building blocks, Li2TeO4 offers a unique electronic profile that differentiates it from transition-metal-based siblings like LiNiO2 or Li2TiO3.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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