Li4Fe5NiO12
Li4Fe5NiO12 is a metastable, semimetallic layered lithium transition-metal oxide investigated for its complex structural and electronic properties in energy storage research.
About Li4Fe5NiO12
Li4Fe5NiO12 belongs to the class of layered lithium transition-metal oxides, a group of materials central to modern electrochemical storage research. This specific composition exhibits a near-zero-gap electronic character, placing it in the semimetallic regime, which distinguishes its charge transport behavior from more traditional insulating or semiconducting oxides.
As a metastable phase, this compound represents a complex structural arrangement within the lithium-iron-nickel-oxygen system. Its existence across multiple databases underscores its significance in ongoing efforts to map the stability landscape of multi-component transition metal oxides for potential battery cathode applications.
Key Properties
Cross-validated computational properties for Li4Fe5NiO12, 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 Li4Fe5NiO12, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.06 | 0.0886 | -6.873 | 3.90 |
| C2 (No. 5) | monoclinic | 0.00 | 0.1075 | -6.854 | 4.00 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.00 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.55 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.33 |
| C2 (No. 5) | — | — | — | — | — |
Applications
Where Li4Fe5NiO12 is used.
Frequently Asked Questions
Common questions about Li4Fe5NiO12, answered from cross-validated data.
What is Li4Fe5NiO12?
Li4Fe5NiO12 is a metastable, semimetallic layered lithium transition-metal oxide investigated for its complex structural and electronic properties in energy storage research.
What is Li4Fe5NiO12 used for?
What is the band gap of Li4Fe5NiO12?
Is Li4Fe5NiO12 a metal, semiconductor, or insulator?
Is Li4Fe5NiO12 thermodynamically stable?
What is the crystal structure of Li4Fe5NiO12?
What is the density of Li4Fe5NiO12?
How many polymorphs of Li4Fe5NiO12 are known?
What elements does Li4Fe5NiO12 contain?
Where does the data for Li4Fe5NiO12 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the expansive family of layered lithium transition-metal oxides, Li4Fe5NiO12 occupies a unique niche compared to more conventional, commercially established members like LiCoO2 or LiNiO2. While those siblings are primarily recognized for their robust performance in stable, high-capacity battery architectures, Li4Fe5NiO12 is characterized by its metastable nature and semimetallic electronic profile, offering a distinct contrast to the more widely utilized, insulating oxides in the class.
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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