Li5Cl3O
Li5Cl3O is an insulating antiperovskite material investigated for its potential role in solid-state lithium-ion battery technology.
About Li5Cl3O
Li5Cl3O belongs to the class of antiperovskite lithium conductors, characterized by its wide-band-gap insulating electronic structure. These materials are primarily investigated for their potential to facilitate rapid ion transport in solid-state battery architectures, leveraging their unique structural arrangements.
Despite its classification as a conductor candidate, this specific composition is noted for being thermodynamically metastable relative to the convex hull. Its existence within multiple structural databases highlights its significance as a subject of ongoing computational and experimental research into lithium-rich halide-oxide frameworks.
Key Properties
Cross-validated computational properties for Li5Cl3O, aggregated across 2 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 Li5Cl3O. 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 Li5Cl3O, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 3.93 | 0.1324 | -1.886 | — |
| I4/mcm (No. 140) | tetragonal | 3.47 | 0.3503 | -3.991 | 1.78 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 1.78 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 1.85 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 1.82 |
Applications
Where Li5Cl3O is used.
Frequently Asked Questions
Common questions about Li5Cl3O, answered from cross-validated data.
What is Li5Cl3O?
Li5Cl3O is an insulating antiperovskite material investigated for its potential role in solid-state lithium-ion battery technology.
What is Li5Cl3O used for?
What is the band gap of Li5Cl3O?
Is Li5Cl3O a metal, semiconductor, or insulator?
Is Li5Cl3O thermodynamically stable?
What is the crystal structure of Li5Cl3O?
How many polymorphs of Li5Cl3O are known?
What elements does Li5Cl3O contain?
Where does the data for Li5Cl3O come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the diverse family of antiperovskite lithium conductors, Li5Cl3O represents a more complex stoichiometry compared to simpler, highly studied members like Li3ClO. While Li3ClO is frequently cited for its structural simplicity and potential as a solid electrolyte, Li5Cl3O serves as a critical data point in understanding how varying the lithium-to-anion ratio influences the stability and potential conductivity of these insulating frameworks.
Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- 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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