LiTiV2O6
LiTiV2O6 is a metastable, semiconducting titanate oxide used in the research and development of advanced anode materials for energy storage.
About LiTiV2O6
LiTiV2O6 is a complex oxide belonging to the titanate anode family. As a semiconducting material, it is investigated for its potential to facilitate charge transport in electrochemical systems, offering a unique structural framework for ion insertion and extraction processes.
Although it is classified as a metastable compound, its structural diversity is highlighted by multiple reported configurations across various databases. This metastability makes it an intriguing subject for materials scientists aiming to tune electrochemical performance through synthetic control and structural engineering.
Key Properties
Cross-validated computational properties for LiTiV2O6, 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.
Reported Structures
Lowest-energy structures reported for LiTiV2O6, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.39 | 0.0760 | -8.507 | 3.76 |
| P1 (No. 1) | triclinic | 1.06 | 0.0825 | -8.500 | 3.75 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.09 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 3.75 |
| P1 (No. 1) | Triclinic | — | — | — | 3.88 |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.06 |
Applications
Where LiTiV2O6 is used.
Frequently Asked Questions
Common questions about LiTiV2O6, answered from cross-validated data.
What is LiTiV2O6?
LiTiV2O6 is a metastable, semiconducting titanate oxide used in the research and development of advanced anode materials for energy storage.
What is LiTiV2O6 used for?
What is the band gap of LiTiV2O6?
Is LiTiV2O6 a metal, semiconductor, or insulator?
Is LiTiV2O6 thermodynamically stable?
What is the crystal structure of LiTiV2O6?
What is the density of LiTiV2O6?
How many polymorphs of LiTiV2O6 are known?
What elements does LiTiV2O6 contain?
Where does the data for LiTiV2O6 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, LiTiV2O6 occupies a distinct niche compared to more common, stable structures like Li2TiO3. While many siblings such as Li2TiVO4 or Li2TiV3O8 are extensively characterized for their redox activity, LiTiV2O6 represents a more specialized, metastable variant that expands the compositional space available for designing high-performance battery electrodes.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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