Li4Co3NiO8
This material is a complex lithium-based transition metal oxide often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for high-performance energy storage devices.
Overview
Key Properties
Cross-validated computational properties for Li4Co3NiO8, 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.
0.09–0.74 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.
18
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4Co3NiO8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0102 | -6.331 | 4.86 |
| P-1 (No. 2) | triclinic | 0.45 | 0.0598 | -6.282 | 4.54 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0645 | -6.277 | 4.53 |
| P1 (No. 1) | triclinic | 0.00 | 0.0646 | -6.277 | 4.63 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0653 | -6.276 | 4.63 |
| C2/m (No. 12) | monoclinic | 0.09 | 0.0728 | -6.269 | 4.53 |
| C2 (No. 5) | monoclinic | 0.74 | 0.0729 | -6.269 | 4.58 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0794 | -6.262 | 4.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.05 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.02 |
| P1 (No. 1) | Triclinic | — | — | — | 5.20 |
Uses
Applications
Where Li4Co3NiO8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li4Co3NiO8, answered from cross-validated data.
What is Li4Co3NiO8?
This material is a complex lithium-based transition metal oxide often investigated for its electrochemical properties. It is primarily studied as a potential cathode material for high-performance energy storage devices.
More questions
What is Li4Co3NiO8 used for?
Li4Co3NiO8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li4Co3NiO8?
Li4Co3NiO8 has a DFT-computed band gap of 0.09–0.74 eV across 18 reported structures.
Is Li4Co3NiO8 a metal, semiconductor, or insulator?
With a band gap up to 0.74 eV it is a semiconductor.
Is Li4Co3NiO8 thermodynamically stable?
Li4Co3NiO8 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of Li4Co3NiO8?
The lowest-energy reported polymorph of Li4Co3NiO8 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Li4Co3NiO8?
The computed density of the ground-state structure of Li4Co3NiO8 is 4.86 g/cm³.
How many polymorphs of Li4Co3NiO8 are known?
18 structures of Li4Co3NiO8 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Li4Co3NiO8 contain?
Li4Co3NiO8 contains Co, Li, Ni, and O (4 elements).
Where does the data for Li4Co3NiO8 come from?
Li4Co3NiO8 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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