Li4CO4
Li4CO4 is a metastable, insulating lithium oxide compound primarily utilized in advanced materials research and computational modeling.
About Li4CO4
Li4CO4 is a complex lithium oxide characterized by its wide-band-gap insulating electronic structure. As a metastable phase, it represents a unique configuration within the lithium-carbon-oxygen chemical space, offering insights into the diverse structural possibilities of lithium-rich oxides.
This compound is of significant interest in fundamental materials research, particularly for understanding phase stability and ion transport in lithium-based systems. Its structural complexity is underscored by the extensive number of reported configurations found in materials databases, highlighting its role as a subject of advanced computational study.
Key Properties
Cross-validated computational properties for Li4CO4, 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 Li4CO4, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 4.24 | 0.0702 | -6.189 | 1.82 |
| C2 (No. 5) | monoclinic | 5.04 | 0.1314 | -6.127 | 2.11 |
| Cmc21 (No. 36) | orthorhombic | 5.52 | 0.1330 | -6.126 | 2.20 |
| I-42m (No. 121) | tetragonal | 4.81 | 0.1455 | -6.113 | 1.87 |
| C2 (No. 5) | monoclinic | 5.20 | 0.1468 | -6.112 | 1.88 |
| Pc (No. 7) | monoclinic | 5.34 | 0.1496 | -6.109 | 2.23 |
| Pmn21 (No. 31) | orthorhombic | 6.18 | 0.1562 | -6.103 | 2.36 |
| Cm (No. 8) | monoclinic | 4.78 | 0.1614 | -6.097 | 2.00 |
| Cm (No. 8) | monoclinic | 6.18 | 0.1838 | -6.075 | 2.43 |
| I222 (No. 23) | orthorhombic | 6.13 | 0.1845 | -6.074 | 2.41 |
| I-42m (No. 121) | tetragonal | 6.11 | 0.1848 | -6.074 | 2.42 |
| Cm (No. 8) | monoclinic | 5.58 | 0.1859 | -6.073 | 2.29 |
Applications
Where Li4CO4 is used.
Frequently Asked Questions
Common questions about Li4CO4, answered from cross-validated data.
What is Li4CO4?
Li4CO4 is a metastable, insulating lithium oxide compound primarily utilized in advanced materials research and computational modeling.
What is Li4CO4 used for?
What is the band gap of Li4CO4?
Is Li4CO4 a metal, semiconductor, or insulator?
Is Li4CO4 thermodynamically stable?
What is the crystal structure of Li4CO4?
What is the density of Li4CO4?
How many polymorphs of Li4CO4 are known?
What elements does Li4CO4 contain?
Where does the data for Li4CO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 and LiMn2O4, Li4CO4 exists in a metastable state. While compounds like Li4SiO4 are frequently studied for their ionic conductivity and structural stability in solid-state electrolytes, Li4CO4 serves as a more exotic, less conventional member of the lithium oxide family, reflecting the intricate bonding environments possible when carbon is incorporated into the lithium-oxygen framework.
Related Compounds
Other Lithium Oxides in the database.
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).
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