Li2TeO3
lithium tellurite
Lithium tellurite is a stable, insulating ternary oxide compound containing lithium, tellurium, and oxygen.
About lithium tellurite
Lithium tellurite is a thermodynamically stable member of the lithium oxide class. Characterized as a wide-band-gap insulator, this compound exhibits a robust electronic structure that makes it a subject of interest in materials science research. Its presence on the convex hull indicates high stability under standard conditions. The material is structurally diverse, with numerous reported configurations across major databases. This structural flexibility allows it to serve as a foundational component in studies exploring lithium-based ionic transport and dielectric properties in solid-state systems.
Key Properties
Cross-validated computational properties for lithium 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 Li2TeO3. 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 Li2TeO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.66 | 0.0000 | -5.656 | 3.89 |
| — | — | 3.25 | 0.0000 | -1.877 | — |
| C2/m (No. 12) | monoclinic | 3.24 | 0.0000 | -1.788 | — |
| C2/m (No. 12) | monoclinic | 3.64 | 0.0073 | -5.648 | 3.43 |
| C2/m (No. 12) | monoclinic | 3.96 | 0.0107 | -5.645 | 2.01 |
| C2/m (No. 12) | monoclinic | 3.94 | 0.0228 | -1.765 | — |
| — | — | 3.14 | 0.1561 | -1.721 | — |
| — | — | 1.18 | 0.2269 | -1.650 | — |
| — | — | 1.58 | 0.2654 | -1.612 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.58 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.46 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.64 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2TeO3.
Applications
Where lithium tellurite is used.
Frequently Asked Questions
Common questions about lithium tellurite, answered from cross-validated data.
What is Li2TeO3?
Lithium tellurite is a stable, insulating ternary oxide compound containing lithium, tellurium, and oxygen.
What is Li2TeO3 used for?
What is the band gap of Li2TeO3?
Is Li2TeO3 a metal, semiconductor, or insulator?
Is Li2TeO3 thermodynamically stable?
What is the crystal structure of Li2TeO3?
How many polymorphs of Li2TeO3 are known?
How is Li2TeO3 synthesized?
What elements does Li2TeO3 contain?
Where does the data for Li2TeO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly electrochemically active cathode materials in its class such as LiCoO2 or LiMn2O4, Li2TeO3 functions primarily as a stable insulating oxide. While siblings like Li2O are simple binary oxides, Li2TeO3 incorporates tellurium to create a more complex ternary framework, positioning it as a distinct alternative to structural ceramics like Li2TiO3 or Li4SiO4.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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