Li2Ni3TeO8
Li2Ni3TeO8 is a stable, semiconducting lithium transition-metal oxide used primarily in materials science research for battery development.
About Li2Ni3TeO8
Li2Ni3TeO8 is a thermodynamically stable member of the layered lithium transition-metal oxide family. Characterized by its semiconducting electronic nature, this compound represents a complex structural arrangement that has garnered significant interest across multiple materials databases for its potential in electrochemical applications. Its stability on the convex hull makes it a noteworthy candidate for structural studies within the broader class of lithium-based oxides. By incorporating tellurium into the transition-metal framework, this material offers unique coordination environments that differ from traditional binary or ternary lithium oxides. Its investigation contributes to the fundamental understanding of how heavy-element doping influences the electronic and structural properties of lithium-ion battery materials.
Key Properties
Cross-validated computational properties for Li2Ni3TeO8, aggregated across 2 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 Li2Ni3TeO8. 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 Li2Ni3TeO8, 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/m (No. 12) | monoclinic | 0.30 | 0.0000 | -6.093 | 4.94 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0004 | -6.092 | 4.93 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0006 | -6.092 | 4.94 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0120 | -1.297 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0120 | -6.081 | 5.15 |
| C2/m (No. 12) | monoclinic | 0.07 | 0.0771 | -1.232 | — |
| C2/m (No. 12) | monoclinic | 0.46 | 0.0802 | -6.013 | 4.96 |
| C2/m (No. 12) | monoclinic | 0.13 | 0.0949 | -1.214 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.96 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.57 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.94 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.34 |
Applications
Where Li2Ni3TeO8 is used.
Frequently Asked Questions
Common questions about Li2Ni3TeO8, answered from cross-validated data.
What is Li2Ni3TeO8?
Li2Ni3TeO8 is a stable, semiconducting lithium transition-metal oxide used primarily in materials science research for battery development.
What is Li2Ni3TeO8 used for?
What is the band gap of Li2Ni3TeO8?
Is Li2Ni3TeO8 a metal, semiconductor, or insulator?
Is Li2Ni3TeO8 thermodynamically stable?
What is the crystal structure of Li2Ni3TeO8?
What is the density of Li2Ni3TeO8?
How many polymorphs of Li2Ni3TeO8 are known?
What elements does Li2Ni3TeO8 contain?
Where does the data for Li2Ni3TeO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of lithium transition-metal oxides, Li2Ni3TeO8 occupies a distinct niche compared to widely utilized cathode materials like LiNiO2 or LiCoO2. While many of its siblings are primarily focused on high-capacity energy storage, the inclusion of tellurium in this structure provides a different chemical landscape, distinguishing it from the more common manganese-rich oxides like LiMn2O4 or Li5Mn3O8.
Related Compounds
Other Layered Lithium Transition-Metal 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)
- 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.
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