Li7Ni5O12
Li7Ni5O12 is a semiconducting lithium transition-metal oxide being studied for its potential as a functional material in battery technologies.
About Li7Ni5O12
Li7Ni5O12 is a semiconducting layered lithium transition-metal oxide that occupies a unique position within the chemical space of battery-active materials. Its status as a near-hull phase suggests it is a viable candidate for synthesis and experimental investigation in energy storage systems.
As a member of the complex lithium-nickel-oxygen system, this compound is of significant interest for its potential to facilitate ion transport. Its structural characteristics are frequently analyzed to understand the stability and performance of transition-metal oxides in electrochemical environments.
Key Properties
Cross-validated computational properties for Li7Ni5O12, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li7Ni5O12. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li7Ni5O12, 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 | 0.00 | 0.0043 | -1.578 | — |
| C2 (No. 5) | monoclinic | 0.53 | 0.0071 | -5.769 | 4.57 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0103 | -1.572 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0218 | -5.755 | 4.41 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0289 | -1.554 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0362 | -5.740 | 4.37 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0548 | -1.528 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.55 |
| P-1 (No. 2) | triclinic | — | — | — | 4.63 |
| C2 (No. 5) | monoclinic | — | — | — | 4.37 |
| C2 (No. 5) | monoclinic | — | — | — | 4.57 |
| P-1 (No. 2) | triclinic | — | — | — | 4.41 |
Applications
Where Li7Ni5O12 is used.
Frequently Asked Questions
Common questions about Li7Ni5O12, answered from cross-validated data.
What is Li7Ni5O12?
Li7Ni5O12 is a semiconducting lithium transition-metal oxide being studied for its potential as a functional material in battery technologies.
What is Li7Ni5O12 used for?
What is the band gap of Li7Ni5O12?
Is Li7Ni5O12 a metal, semiconductor, or insulator?
Is Li7Ni5O12 thermodynamically stable?
What is the crystal structure of Li7Ni5O12?
What is the density of Li7Ni5O12?
How many polymorphs of Li7Ni5O12 are known?
What elements does Li7Ni5O12 contain?
Where does the data for Li7Ni5O12 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, Li7Ni5O12 serves as a specialized alternative to the more ubiquitous LiNiO2 and LiCoO2. While those materials are established standards in commercial cathode technology, Li7Ni5O12 represents a more complex stoichiometry that offers researchers a different structural framework to explore for optimizing lithium-ion diffusion and electrochemical stability.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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