KLi2FeO3
KLi2FeO3 is a metastable semiconducting oxide composed of iron, lithium, and potassium used in fundamental materials research.
About KLi2FeO3
KLi2FeO3 is a complex quaternary oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized configuration of iron, lithium, and potassium atoms that requires precise synthesis conditions to stabilize within its crystalline framework. Its structural diversity is highlighted by multiple reported configurations across materials databases, reflecting its interest in solid-state chemistry research. This compound serves as a subject of investigation for understanding how alkali metal incorporation influences the electronic landscape of iron-based oxides. By exploring its metastable nature, researchers aim to uncover potential pathways for functional materials that leverage its specific semiconducting characteristics in advanced electronic or electrochemical systems.
Key Properties
Cross-validated computational properties for KLi2FeO3, 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 KLi2FeO3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.13 | 0.0487 | -5.886 | 2.94 |
| Cc (No. 9) | monoclinic | 2.11 | 0.0662 | -5.868 | 2.93 |
| Pnma (No. 62) | orthorhombic | 0.74 | 0.3454 | -5.589 | 2.95 |
| Cmc21 (No. 36) | orthorhombic | 2.06 | 0.3497 | -5.585 | 2.93 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.07 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.03 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where KLi2FeO3 is used.
Frequently Asked Questions
Common questions about KLi2FeO3, answered from cross-validated data.
What is KLi2FeO3?
KLi2FeO3 is a metastable semiconducting oxide composed of iron, lithium, and potassium used in fundamental materials research.
What is KLi2FeO3 used for?
What is the band gap of KLi2FeO3?
Is KLi2FeO3 a metal, semiconductor, or insulator?
Is KLi2FeO3 thermodynamically stable?
What is the crystal structure of KLi2FeO3?
What is the density of KLi2FeO3?
How many polymorphs of KLi2FeO3 are known?
What elements does KLi2FeO3 contain?
Where does the data for KLi2FeO3 come from?
How It Compares
As a unique quaternary oxide, KLi2FeO3 occupies a distinct niche in materials science, serving as a primary example of how the integration of potassium and lithium into an iron-oxygen lattice creates a metastable semiconducting environment. Unlike more common, highly stable iron oxides, this compound provides a specialized platform for studying structural transitions and electronic tuning in complex oxide systems.
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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