Li6Ti2O7
Li6Ti2O7 is a lithium-based titanate ceramic material studied for its potential application as an anode in electrochemical energy storage systems.
About Li6Ti2O7
Li6Ti2O7 belongs to the class of titanate anodes, which are critical for advancing next-generation battery technologies. As a wide-band-gap insulating material, it offers a distinct electronic profile that influences its electrochemical behavior during charge and discharge cycles.
The compound is recognized for its near-hull thermodynamic stability, suggesting that it is a viable candidate for synthesis and experimental investigation. Its structural versatility is highlighted by a significant number of reported configurations across various databases, positioning it as a subject of ongoing interest in materials science.
Key Properties
Cross-validated computational properties for Li6Ti2O7, 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 Li6Ti2O7. 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 Li6Ti2O7, 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 | 2.37 | 0.0000 | -2.724 | — |
| C2/m (No. 12) | monoclinic | 2.86 | 0.0045 | -8.193 | 3.08 |
| — | — | 3.20 | 0.0090 | -2.659 | — |
| C2/c (No. 15) | monoclinic | 2.95 | 0.0114 | -6.931 | 3.08 |
| P21/c (No. 14) | monoclinic | 2.34 | 0.0178 | -6.925 | 2.96 |
| C2 (No. 5) | monoclinic | 2.38 | 0.0192 | -6.923 | 2.97 |
| P42nm (No. 102) | tetragonal | 2.48 | 0.0791 | -6.864 | 2.75 |
| P21 (No. 4) | monoclinic | 4.06 | 0.0852 | -6.857 | 2.30 |
| P42nm (No. 102) | tetragonal | — | — | — | 2.75 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.06 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.05 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.04 |
Applications
Where Li6Ti2O7 is used.
Frequently Asked Questions
Common questions about Li6Ti2O7, answered from cross-validated data.
What is Li6Ti2O7?
Li6Ti2O7 is a lithium-based titanate ceramic material studied for its potential application as an anode in electrochemical energy storage systems.
What is Li6Ti2O7 used for?
What is the band gap of Li6Ti2O7?
Is Li6Ti2O7 a metal, semiconductor, or insulator?
Is Li6Ti2O7 thermodynamically stable?
What is the crystal structure of Li6Ti2O7?
How many polymorphs of Li6Ti2O7 are known?
What elements does Li6Ti2O7 contain?
Where does the data for Li6Ti2O7 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, Li6Ti2O7 occupies a unique position compared to more common members like Li2TiO3. While many titanates are explored for their specific intercalation properties, the structural complexity and stability profile of this compound distinguish it from the more widely characterized sodium-based or mixed-metal variants such as Na2Ti3O7 or Li2TiVO4.
Related Compounds
Other Titanate Anodes in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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