Li3ClO
Lithium oxychloride · Li3ClO
Li3ClO is a metastable, insulating antiperovskite material primarily researched for its potential as a solid-state electrolyte in lithium-ion batteries.
About Lithium oxychloride
Li3ClO belongs to the class of antiperovskite lithium conductors, characterized by its insulating electronic nature and a wide band gap. As a metastable phase, it represents a significant area of research for developing high-performance solid electrolytes that could replace volatile liquid components in energy storage systems.
Its structural arrangement is of particular interest to materials scientists aiming to optimize ionic conductivity within the lithium-rich framework. By balancing stability with electrochemical performance, this compound serves as a vital model for understanding ion transport mechanisms in halide-based antiperovskites.
Key Properties
Cross-validated computational properties for Lithium oxychloride, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li3ClO. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li3ClO, 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. |
|---|---|---|---|---|---|
| — | — | 4.99 | 0.0287 | -1.967 | — |
| — | — | 4.87 | 0.0292 | -1.966 | — |
| Pm-3m (No. 221) | cubic | 5.34 | 0.0543 | -1.992 | — |
| Pm-3m (No. 221) | cubic | 4.68 | 0.1519 | -4.446 | 2.01 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.01 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.07 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.20 |
Applications
Where Lithium oxychloride is used.
Frequently Asked Questions
Common questions about Lithium oxychloride, answered from cross-validated data.
What is Li3ClO?
Li3ClO is a metastable, insulating antiperovskite material primarily researched for its potential as a solid-state electrolyte in lithium-ion batteries.
What is Li3ClO used for?
What is the band gap of Li3ClO?
Is Li3ClO a metal, semiconductor, or insulator?
Is Li3ClO thermodynamically stable?
What is the crystal structure of Li3ClO?
How many polymorphs of Li3ClO are known?
What elements does Li3ClO contain?
Where does the data for Li3ClO come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the diverse family of antiperovskite conductors, Li3ClO occupies a distinct niche compared to related halides like Li3BrO. While many members of this class are explored for their potential to facilitate rapid lithium-ion movement, Li3ClO is distinguished by its specific stoichiometry and the structural variations it exhibits across reported databases, setting it apart from more complex compositions like Li6PBrO5 or the various Cl-Li-O polytypes.
Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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