LiVCoO4
This inorganic compound is a complex oxide containing lithium, vanadium, cobalt, and oxygen. It is primarily investigated as a cathode material for advanced energy storage systems due to its structural properties.
Overview
Key Properties
Cross-validated computational properties for LiVCoO4, 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.
1.53–2.22 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.
0.010 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiVCoO4, 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 | 2.07 | 0.0096 | -7.538 | 4.11 |
| Cmcm (No. 63) | orthorhombic | 1.98 | 0.0112 | -7.536 | 3.83 |
| P4322 (No. 95) | tetragonal | 1.53 | 0.0356 | -7.512 | 4.08 |
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0458 | -7.502 | 3.79 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.2015 | -7.346 | 4.13 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.50 |
| Imma (No. 74) | — | — | — | — | — |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.29 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.44 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.08 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.44 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.61 |
Uses
Applications
Where LiVCoO4 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiVCoO4, answered from cross-validated data.
What is LiVCoO4?
This inorganic compound is a complex oxide containing lithium, vanadium, cobalt, and oxygen. It is primarily investigated as a cathode material for advanced energy storage systems due to its structural properties.
More questions
What is LiVCoO4 used for?
LiVCoO4 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of LiVCoO4?
LiVCoO4 has a DFT-computed band gap of 1.53–2.22 eV across 23 reported structures.
Is LiVCoO4 a metal, semiconductor, or insulator?
With a band gap up to 2.22 eV it is a semiconductor.
Is LiVCoO4 thermodynamically stable?
LiVCoO4 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of LiVCoO4?
The lowest-energy reported polymorph of LiVCoO4 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of LiVCoO4?
The computed density of the ground-state structure of LiVCoO4 is 4.11 g/cm³.
How many polymorphs of LiVCoO4 are known?
23 structures of LiVCoO4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does LiVCoO4 contain?
LiVCoO4 contains Co, Li, O, and V (4 elements).
Where does the data for LiVCoO4 come from?
LiVCoO4 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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