LiCrCoO4
This inorganic compound is a complex oxide containing lithium, chromium, and cobalt. It is primarily investigated as a potential electrode material for advanced energy storage systems due to its structural properties.
Overview
Key Properties
Cross-validated computational properties for LiCrCoO4, 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.
0.05–0.36 eV
Range across DFT structures
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.
0.027 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCrCoO4, 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 | 0.00 | 0.0268 | -7.380 | 4.34 |
| P-1 (No. 2) | triclinic | 0.05 | 0.0382 | -7.369 | 4.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0703 | -7.337 | 4.16 |
| C2/c (No. 15) | monoclinic | 0.36 | 0.0824 | -7.325 | 4.14 |
| Imma (No. 74) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.80 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.56 |
Uses
Applications
Where LiCrCoO4 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiCrCoO4, answered from cross-validated data.
What is LiCrCoO4?
This inorganic compound is a complex oxide containing lithium, chromium, and cobalt. It is primarily investigated as a potential electrode material for advanced energy storage systems due to its structural properties.
What is LiCrCoO4 used for?
LiCrCoO4 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of LiCrCoO4?
LiCrCoO4 has a DFT-computed band gap of 0.05–0.36 eV across 8 reported structures.
Is LiCrCoO4 a metal, semiconductor, or insulator?
With a band gap up to 0.36 eV it is a semiconductor.
Is LiCrCoO4 thermodynamically stable?
LiCrCoO4 has a lowest energy above hull of 0.027 eV/atom (metastable).
What is the crystal structure of LiCrCoO4?
The lowest-energy reported polymorph of LiCrCoO4 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of LiCrCoO4?
The computed density of the ground-state structure of LiCrCoO4 is 4.34 g/cm³.
How many polymorphs of LiCrCoO4 are known?
8 structures of LiCrCoO4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does LiCrCoO4 contain?
LiCrCoO4 contains Co, Cr, Li, and O (4 elements).
Where does the data for LiCrCoO4 come from?
LiCrCoO4 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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