Li2TiCrO4
Li2TiCrO4 is a semiconducting, metastable titanate compound investigated for its potential utility as an anode material in electrochemical energy storage.
About Li2TiCrO4
Li2TiCrO4 is a semiconducting titanate that functions as a metastable anode material. Its complex crystal chemistry makes it a subject of interest for researchers investigating ion-storage mechanisms in transition metal oxides. The material's electronic character and structural flexibility are key to its potential performance in energy storage systems.
As a member of the titanate family, this compound is studied for its ability to accommodate lithium ions within its lattice framework. Its metastable nature suggests unique synthesis pathways, providing a distinct structural profile compared to more common, thermodynamically stable titanates used in battery technologies.
Key Properties
Cross-validated computational properties for Li2TiCrO4, 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 Li2TiCrO4, 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 | 0.31 | 0.0744 | -7.805 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0792 | -7.800 | 3.87 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0799 | -7.799 | 3.98 |
| I-42d (No. 122) | tetragonal | 0.00 | 0.0800 | -7.799 | 3.95 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0800 | -7.799 | 3.94 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0804 | -7.799 | 4.30 |
| C222 (No. 21) | orthorhombic | 0.00 | 0.0805 | -7.799 | 3.94 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0807 | -7.798 | 3.95 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0810 | -7.798 | 3.92 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0824 | -7.797 | 3.97 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0831 | -7.796 | 3.89 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.24 |
Applications
Where Li2TiCrO4 is used.
Frequently Asked Questions
Common questions about Li2TiCrO4, answered from cross-validated data.
What is Li2TiCrO4?
Li2TiCrO4 is a semiconducting, metastable titanate compound investigated for its potential utility as an anode material in electrochemical energy storage.
What is Li2TiCrO4 used for?
What is the band gap of Li2TiCrO4?
Is Li2TiCrO4 a metal, semiconductor, or insulator?
Is Li2TiCrO4 thermodynamically stable?
What is the crystal structure of Li2TiCrO4?
What is the density of Li2TiCrO4?
How many polymorphs of Li2TiCrO4 are known?
What elements does Li2TiCrO4 contain?
Where does the data for Li2TiCrO4 come from?
How It Compares
Within the titanate anodes class.
Within the class of titanate anodes, Li2TiCrO4 occupies a specialized niche compared to more widely characterized materials like Li2TiO3. While Li2TiO3 is often studied for its structural stability and ceramic applications, Li2TiCrO4 offers a different electronic environment due to the inclusion of chromium, which alters the redox landscape and ion transport characteristics relative to its titanium-rich siblings.
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.
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