KLiMnO2
KLiMnO2 is a stable, semiconducting layered oxide containing potassium, lithium, and manganese, primarily investigated for its potential in advanced energy storage applications.
About KLiMnO2
KLiMnO2 belongs to the family of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within this complex chemical space.
Its significance lies in the potential for ion mobility and structural integrity, which are critical traits for materials utilized in electrochemical energy storage systems. Researchers study this compound to better understand the interplay between alkali metal coordination and transition metal redox activity.
Key Properties
Cross-validated computational properties for KLiMnO2, aggregated across 4 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 KLiMnO2. 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 KLiMnO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.15 | 0.0000 | -1.832 | — |
| C2/m (No. 12) | monoclinic | 0.34 | 0.0000 | -6.270 | 3.11 |
| — | — | 1.52 | 0.0133 | -1.818 | — |
| Cccm (No. 66) | orthorhombic | 1.07 | 0.0270 | -6.243 | 3.09 |
| C2/m (No. 12) | monoclinic | 0.56 | 0.1227 | -1.635 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.11 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.26 |
| Cccm (No. 66) | orthorhombic | — | — | — | 3.22 |
| Cccm (No. 66) | orthorhombic | — | — | — | 3.24 |
| Cccm (No. 66) | orthorhombic | — | — | — | 3.09 |
Applications
Where KLiMnO2 is used.
Frequently Asked Questions
Common questions about KLiMnO2, answered from cross-validated data.
What is KLiMnO2?
KLiMnO2 is a stable, semiconducting layered oxide containing potassium, lithium, and manganese, primarily investigated for its potential in advanced energy storage applications.
What is KLiMnO2 used for?
What is the band gap of KLiMnO2?
Is KLiMnO2 a metal, semiconductor, or insulator?
Is KLiMnO2 thermodynamically stable?
What is the crystal structure of KLiMnO2?
What is the density of KLiMnO2?
How many polymorphs of KLiMnO2 are known?
What elements does KLiMnO2 contain?
Where does the data for KLiMnO2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, KLiMnO2 occupies a distinct position compared to more conventional cathode materials like LiCoO2 or LiNiO2. While many of its siblings are primarily focused on lithium-ion intercalation, the inclusion of potassium in the lattice differentiates its structural dynamics from standard manganese-based oxides such as LiMnO2 or Li2MnO3.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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