LiTiCrO4
LiTiCrO4 is a stable semiconducting titanate material used in the study and development of advanced battery anode technologies.
About LiTiCrO4
LiTiCrO4 is a complex oxide belonging to the titanate anode class, characterized by its semiconducting electronic nature. Its position on the thermodynamic convex hull highlights its inherent stability, making it a robust candidate for energy storage research.
This material is primarily investigated for its role in electrochemical systems where stable titanate frameworks are required. Its unique combination of lithium, titanium, and chromium within an oxygen lattice provides a distinct structural profile for ion transport and intercalation applications.
Key Properties
Cross-validated computational properties for LiTiCrO4, 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 LiTiCrO4. 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 LiTiCrO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.65 | 0.0000 | -8.493 | 3.78 |
| Pmc21 (No. 26) | orthorhombic | 0.31 | 0.0000 | -2.685 | — |
| Pmc21 (No. 26) | orthorhombic | 2.28 | 0.0242 | -8.469 | 3.90 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.05 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.78 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.91 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiTiCrO4.
Applications
Where LiTiCrO4 is used.
Frequently Asked Questions
Common questions about LiTiCrO4, answered from cross-validated data.
What is LiTiCrO4?
LiTiCrO4 is a stable semiconducting titanate material used in the study and development of advanced battery anode technologies.
What is LiTiCrO4 used for?
What is the band gap of LiTiCrO4?
Is LiTiCrO4 a metal, semiconductor, or insulator?
Is LiTiCrO4 thermodynamically stable?
What is the crystal structure of LiTiCrO4?
What is the density of LiTiCrO4?
How many polymorphs of LiTiCrO4 are known?
How is LiTiCrO4 synthesized?
What elements does LiTiCrO4 contain?
Where does the data for LiTiCrO4 come from?
How It Compares
Within the titanate anodes class.
Within the broader family of titanate anodes, LiTiCrO4 stands out due to its specific elemental composition compared to siblings like Li2TiCr3O8. While many titanates in this class are utilized for their structural versatility, LiTiCrO4 offers a unique electronic environment that distinguishes it from more common lithium-titanium oxides like Li2TiO3.
Related Compounds
Other Titanate Anodes 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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