Li2Cr3NiO8
Li2Cr3NiO8 is a semiconducting, metastable layered lithium transition-metal oxide used in fundamental research for energy storage materials.
About Li2Cr3NiO8
Li2Cr3NiO8 belongs to the class of layered lithium transition-metal oxides, a group of materials central to the development of high-performance electrochemical systems. As a semiconducting oxide, it exhibits complex structural arrangements that are of significant interest for understanding ion transport and electronic behavior in multi-metal systems.
This compound is characterized as a metastable phase, reflecting the intricate synthesis conditions required to stabilize its specific atomic configuration. Its presence in multiple structural databases highlights its importance as a subject of ongoing investigation in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Li2Cr3NiO8, 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 Li2Cr3NiO8, 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 | 0.37 | 0.0461 | -7.601 | 4.37 |
| P43 (No. 78) | tetragonal | 1.00 | 0.0522 | -7.595 | 4.08 |
| P1 (No. 1) | triclinic | 0.61 | 0.0595 | -7.588 | 4.08 |
| P63mc (No. 186) | hexagonal | 0.71 | 0.0657 | -7.581 | 4.18 |
| R3m (No. 160) | trigonal | 0.75 | 0.0712 | -7.576 | 4.11 |
| R3m (No. 160) | Trigonal | — | — | — | 4.43 |
| R3m (No. 160) | Trigonal | — | — | — | 4.26 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.18 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.08 |
| R3m (No. 160) | — | — | — | — | — |
Applications
Where Li2Cr3NiO8 is used.
Frequently Asked Questions
Common questions about Li2Cr3NiO8, answered from cross-validated data.
What is Li2Cr3NiO8?
Li2Cr3NiO8 is a semiconducting, metastable layered lithium transition-metal oxide used in fundamental research for energy storage materials.
What is Li2Cr3NiO8 used for?
What is the band gap of Li2Cr3NiO8?
Is Li2Cr3NiO8 a metal, semiconductor, or insulator?
Is Li2Cr3NiO8 thermodynamically stable?
What is the crystal structure of Li2Cr3NiO8?
What is the density of Li2Cr3NiO8?
How many polymorphs of Li2Cr3NiO8 are known?
What elements does Li2Cr3NiO8 contain?
Where does the data for Li2Cr3NiO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2Cr3NiO8 occupies a distinct niche compared to more conventional, widely utilized cathode materials like LiCoO2 or LiNiO2. While siblings such as LiNiO2 are primarily recognized for their role in commercial battery technologies, the metastable nature of Li2Cr3NiO8 suggests it serves as a specialized model for exploring alternative oxidation states and structural motifs that differ from the standard layered architectures found in LiMnO2 or LiMn2O4.
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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