Li4TiCrO6
Li4TiCrO6 is a semiconducting lithium-titanium-chromium oxide designed for use as an anode material in electrochemical energy storage devices.
About Li4TiCrO6
Li4TiCrO6 is a complex oxide belonging to the titanate anode class, characterized by its semiconducting electronic structure. Its status as a near-hull stable material suggests that it is a viable candidate for synthesis and experimental investigation in electrochemical systems.
This compound is of significant interest for energy storage applications where structural stability and electronic conductivity are critical. By leveraging the redox activity of its transition metal components, it serves as a functional material within the broader landscape of lithium-based battery technologies.
Key Properties
Cross-validated computational properties for Li4TiCrO6, 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 Li4TiCrO6. 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 Li4TiCrO6, 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 (No. 5) | monoclinic | 0.00 | 0.0068 | -2.564 | — |
| — | — | 1.23 | 0.0112 | -2.513 | — |
| P1 (No. 1) | triclinic | 1.23 | 0.0132 | -7.179 | 3.45 |
| P1 (No. 1) | triclinic | 1.23 | 0.0141 | -7.178 | 3.46 |
| P1 (No. 1) | triclinic | 1.28 | 0.0155 | -7.176 | 3.46 |
| P21/c (No. 14) | monoclinic | 1.46 | 0.0158 | -7.176 | 3.44 |
| C2/c (No. 15) | monoclinic | 1.31 | 0.0177 | -7.174 | 3.46 |
| C2/c (No. 15) | monoclinic | 1.14 | 0.0179 | -7.174 | 3.46 |
| C2 (No. 5) | monoclinic | 1.20 | 0.0190 | -7.173 | 3.46 |
| C2 (No. 5) | monoclinic | 1.30 | 0.0216 | -7.170 | 3.46 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0321 | -2.538 | — |
| C2 (No. 5) | monoclinic | — | — | — | 3.59 |
Applications
Where Li4TiCrO6 is used.
Frequently Asked Questions
Common questions about Li4TiCrO6, answered from cross-validated data.
What is Li4TiCrO6?
Li4TiCrO6 is a semiconducting lithium-titanium-chromium oxide designed for use as an anode material in electrochemical energy storage devices.
What is Li4TiCrO6 used for?
What is the band gap of Li4TiCrO6?
Is Li4TiCrO6 a metal, semiconductor, or insulator?
Is Li4TiCrO6 thermodynamically stable?
What is the crystal structure of Li4TiCrO6?
How many polymorphs of Li4TiCrO6 are known?
What elements does Li4TiCrO6 contain?
Where does the data for Li4TiCrO6 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, Li4TiCrO6 occupies a unique niche compared to more traditional members like Li2TiO3 or Li2Ti3O7. While many titanates are primarily studied for their structural frameworks, the inclusion of chromium in this specific stoichiometry differentiates its electronic behavior and potential electrochemical performance from related compounds like Li2TiCr3O8.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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