Li2Cr3FeO8
Li2Cr3FeO8 is a metastable semiconducting oxide containing lithium, chromium, and iron that is studied for its unique structural and electronic properties.
About Li2Cr3FeO8
Li2Cr3FeO8 is a complex oxide composed of 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-based compounds for functional applications. Its metastable nature suggests a unique structural landscape that requires precise synthesis conditions to stabilize its crystalline arrangement. The material is currently documented across multiple structural databases, reflecting its status as a notable entry in the field of inorganic solid-state chemistry. It serves as a platform for studying the interplay between lithium ion mobility and the magnetic or electronic behavior of the chromium and iron sublattices.
Key Properties
Cross-validated computational properties for Li2Cr3FeO8, 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 Li2Cr3FeO8, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.10 | 0.0466 | -7.891 | 3.97 |
| Cc (No. 9) | monoclinic | 0.54 | 0.0550 | -7.883 | 4.12 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0595 | -7.878 | 3.99 |
| R3m (No. 160) | trigonal | 0.00 | 0.0652 | -7.872 | 4.04 |
| C2/m (No. 12) | monoclinic | 0.39 | 0.0979 | -7.840 | 3.93 |
| P1 (No. 1) | triclinic | 0.00 | 0.1003 | -7.837 | 3.93 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1167 | -7.821 | 4.00 |
| P-1 (No. 2) | triclinic | 0.01 | 0.1516 | -7.786 | 4.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.17 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.12 |
| R-3m (No. 166) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.28 |
Applications
Where Li2Cr3FeO8 is used.
Frequently Asked Questions
Common questions about Li2Cr3FeO8, answered from cross-validated data.
What is Li2Cr3FeO8?
Li2Cr3FeO8 is a metastable semiconducting oxide containing lithium, chromium, and iron that is studied for its unique structural and electronic properties.
What is Li2Cr3FeO8 used for?
What is the band gap of Li2Cr3FeO8?
Is Li2Cr3FeO8 a metal, semiconductor, or insulator?
Is Li2Cr3FeO8 thermodynamically stable?
What is the crystal structure of Li2Cr3FeO8?
What is the density of Li2Cr3FeO8?
How many polymorphs of Li2Cr3FeO8 are known?
What elements does Li2Cr3FeO8 contain?
Where does the data for Li2Cr3FeO8 come from?
How It Compares
As a unique inorganic oxide, Li2Cr3FeO8 occupies a specialized niche in materials research, serving as a distinct example of a metastable semiconducting phase. Unlike more common, highly stable battery materials, this compound represents a more complex structural challenge, providing researchers with a valuable case study in how transition metal combinations influence electronic behavior in non-equilibrium states.
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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