Li3Cr3FeO8
Li3Cr3FeO8 is a metastable, semiconducting quaternary oxide composed of lithium, chromium, iron, and oxygen.
About Li3Cr3FeO8
Li3Cr3FeO8 is a complex oxide featuring lithium, chromium, iron, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating transition metal oxides with tunable conductivity. Its metastable nature suggests a unique structural landscape that can be accessed through specific synthesis pathways.
Given its status as a data-rich compound with numerous reported structures, this material serves as a valuable case study for understanding phase stability in multi-component oxide systems. Its composition allows for diverse coordination environments, which are critical for exploring new functional properties in solid-state chemistry.
Key Properties
Cross-validated computational properties for Li3Cr3FeO8, 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 Li3Cr3FeO8, 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 | 0.77 | 0.0502 | -7.705 | 4.01 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0598 | -7.696 | 4.07 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0644 | -7.691 | 4.05 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0752 | -7.680 | 4.09 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0872 | -7.668 | 4.13 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.19 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.29 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.07 |
Applications
Where Li3Cr3FeO8 is used.
Frequently Asked Questions
Common questions about Li3Cr3FeO8, answered from cross-validated data.
What is Li3Cr3FeO8?
Li3Cr3FeO8 is a metastable, semiconducting quaternary oxide composed of lithium, chromium, iron, and oxygen.
What is Li3Cr3FeO8 used for?
What is the band gap of Li3Cr3FeO8?
Is Li3Cr3FeO8 a metal, semiconductor, or insulator?
Is Li3Cr3FeO8 thermodynamically stable?
What is the crystal structure of Li3Cr3FeO8?
What is the density of Li3Cr3FeO8?
How many polymorphs of Li3Cr3FeO8 are known?
What elements does Li3Cr3FeO8 contain?
Where does the data for Li3Cr3FeO8 come from?
How It Compares
As a distinct multi-metal oxide, Li3Cr3FeO8 occupies a specialized niche within the broader landscape of lithium-containing transition metal oxides. Unlike more common, thermodynamically stable battery cathode materials, this compound represents a metastable phase that offers researchers a unique opportunity to study structural transitions and electronic behavior in complex, non-equilibrium systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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