Li2CrFeO4
Li2CrFeO4 is a stable, semiconducting quaternary oxide containing lithium, chromium, and iron.
About Li2CrFeO4
Li2CrFeO4 is a complex oxide featuring lithium, chromium, iron, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that is highly favorable for investigation in solid-state chemistry.
This material exhibits semiconducting electronic behavior, making it an intriguing candidate for research into electronic and electrochemical devices. Its status as a well-documented compound with numerous reported structures underscores its significance in materials science research.
Key Properties
Cross-validated computational properties for Li2CrFeO4, 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 Li2CrFeO4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.04 | 0.0000 | -7.394 | 4.12 |
| P-1 (No. 2) | triclinic | 2.02 | 0.0002 | -7.394 | 4.13 |
| P-1 (No. 2) | triclinic | 2.07 | 0.0062 | -7.388 | 4.12 |
| P-1 (No. 2) | triclinic | 1.99 | 0.0065 | -7.387 | 4.12 |
| C2/m (No. 12) | monoclinic | 1.68 | 0.0069 | -7.387 | 4.13 |
| P2/m (No. 10) | monoclinic | 1.81 | 0.0072 | -7.387 | 4.13 |
| Imma (No. 74) | orthorhombic | 1.64 | 0.0083 | -7.386 | 4.15 |
| C2/m (No. 12) | monoclinic | 1.79 | 0.0111 | -7.383 | 4.12 |
| C2 (No. 5) | monoclinic | 1.98 | 0.0114 | -7.382 | 4.16 |
| P1 (No. 1) | triclinic | 1.99 | 0.0137 | -7.380 | 4.20 |
| I-4m2 (No. 119) | tetragonal | 1.28 | 0.0308 | -7.363 | 4.19 |
| C2/c (No. 15) | monoclinic | 2.15 | 0.0325 | -7.361 | 4.33 |
Applications
Where Li2CrFeO4 is used.
Frequently Asked Questions
Common questions about Li2CrFeO4, answered from cross-validated data.
What is Li2CrFeO4?
Li2CrFeO4 is a stable, semiconducting quaternary oxide containing lithium, chromium, and iron.
What is Li2CrFeO4 used for?
What is the band gap of Li2CrFeO4?
Is Li2CrFeO4 a metal, semiconductor, or insulator?
Is Li2CrFeO4 thermodynamically stable?
What is the crystal structure of Li2CrFeO4?
What is the density of Li2CrFeO4?
How many polymorphs of Li2CrFeO4 are known?
What elements does Li2CrFeO4 contain?
Where does the data for Li2CrFeO4 come from?
How It Compares
As a unique quaternary oxide, Li2CrFeO4 serves as a foundational example of multi-metal lithium-based systems. It occupies a distinct structural niche, providing a stable platform for understanding the interplay between transition metals in oxide lattices.
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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