Li2TiCr3O8
Li2TiCr3O8 is a semiconducting complex oxide being researched as a potential anode material for advanced energy storage technologies.
About Li2TiCr3O8
Li2TiCr3O8 is a complex oxide belonging to the titanate anode family, characterized by its semiconducting electronic nature. Its position near the thermodynamic hull suggests that it is a viable candidate for experimental synthesis and further investigation in electrochemical systems.
This material is of interest for advanced battery research, where its structural framework may offer unique pathways for ion transport. As a member of the broader titanate class, it represents a promising area of study for developing stable, high-capacity electrodes.
Key Properties
Cross-validated computational properties for Li2TiCr3O8, 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 Li2TiCr3O8, 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 | 0.83 | 0.0154 | -8.301 | 3.87 |
| C2/c (No. 15) | monoclinic | 0.93 | 0.0156 | -8.301 | 3.87 |
| C2221 (No. 20) | orthorhombic | 0.74 | 0.0167 | -8.300 | 3.86 |
| C2/c (No. 15) | monoclinic | 0.81 | 0.0168 | -8.300 | 3.87 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0245 | -8.292 | 3.87 |
| P4332 (No. 212) | cubic | 0.00 | 0.0278 | -8.289 | 3.88 |
| P63mc (No. 186) | hexagonal | 0.03 | 0.0418 | -8.275 | 4.03 |
| C2/m (No. 12) | monoclinic | 0.72 | 0.0779 | -8.239 | 3.80 |
| P21/m (No. 11) | monoclinic | 1.12 | 0.0780 | -8.239 | 3.80 |
| P-1 (No. 2) | triclinic | 0.68 | 0.0829 | -8.234 | 3.82 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0974 | -8.219 | 3.91 |
| P-1 (No. 2) | triclinic | 0.00 | 4.0657 | -4.251 | 3.83 |
Applications
Where Li2TiCr3O8 is used.
Frequently Asked Questions
Common questions about Li2TiCr3O8, answered from cross-validated data.
What is Li2TiCr3O8?
Li2TiCr3O8 is a semiconducting complex oxide being researched as a potential anode material for advanced energy storage technologies.
What is Li2TiCr3O8 used for?
What is the band gap of Li2TiCr3O8?
Is Li2TiCr3O8 a metal, semiconductor, or insulator?
Is Li2TiCr3O8 thermodynamically stable?
What is the crystal structure of Li2TiCr3O8?
What is the density of Li2TiCr3O8?
How many polymorphs of Li2TiCr3O8 are known?
What elements does Li2TiCr3O8 contain?
Where does the data for Li2TiCr3O8 come from?
How It Compares
Within the titanate anodes class.
Within the diverse group of titanate anodes, Li2TiCr3O8 occupies a specialized niche alongside compounds like Li2TiV3O8. While many titanates such as Li2TiO3 are well-established, the inclusion of chromium in the lattice of Li2TiCr3O8 distinguishes its electronic behavior and potential electrochemical performance from the more traditional vanadium-based or simple lithium-titanium oxides.
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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