Li3Cr3NiO8
Li3Cr3NiO8 is a metastable semiconducting oxide containing lithium, chromium, nickel, and oxygen, primarily utilized in materials science research.
About Li3Cr3NiO8
Li3Cr3NiO8 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic behavior. As a metastable phase within this structural family, it represents a unique configuration of lithium, chromium, nickel, and oxygen atoms that offers insight into the structural diversity of cathode-related materials.
This compound is primarily of interest in fundamental materials science research, where its specific atomic arrangement is studied to understand the stability and electronic properties of mixed-metal oxides. Its existence in multiple reported structures underscores its role as a subject of ongoing investigation in the development of lithium-based energy storage systems.
Key Properties
Cross-validated computational properties for Li3Cr3NiO8, 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 Li3Cr3NiO8, 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 | 0.0561 | -7.427 | 4.19 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0671 | -7.416 | 4.17 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.19 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.51 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.36 |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Li3Cr3NiO8 is used.
Frequently Asked Questions
Common questions about Li3Cr3NiO8, answered from cross-validated data.
What is Li3Cr3NiO8?
Li3Cr3NiO8 is a metastable semiconducting oxide containing lithium, chromium, nickel, and oxygen, primarily utilized in materials science research.
What is Li3Cr3NiO8 used for?
What is the band gap of Li3Cr3NiO8?
Is Li3Cr3NiO8 a metal, semiconductor, or insulator?
Is Li3Cr3NiO8 thermodynamically stable?
What is the crystal structure of Li3Cr3NiO8?
What is the density of Li3Cr3NiO8?
How many polymorphs of Li3Cr3NiO8 are known?
What elements does Li3Cr3NiO8 contain?
Where does the data for Li3Cr3NiO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broad class of layered lithium transition-metal oxides, Li3Cr3NiO8 occupies a distinct niche compared to more conventional, commercially established materials like LiCoO2 or LiNiO2. While those siblings are widely utilized for their robust electrochemical performance, Li3Cr3NiO8 is distinguished by its metastable nature and unique transition-metal composition, positioning it as a specialized candidate for exploring non-traditional structural motifs in lithium-ion chemistry.
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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