LiClO2
LiClO2 is a semiconducting, metastable lithium-based antiperovskite investigated for its potential role in solid-state ion conduction.
About LiClO2
LiClO2 is a semiconducting member of the antiperovskite lithium conductor family. Its electronic properties and structural configuration make it a subject of interest for researchers investigating ion transport mechanisms in solid-state materials. Given its position relative to the thermodynamic hull, it is considered a metastable phase that requires careful synthesis considerations. The compound is part of a broader exploration into lithium-rich frameworks designed to facilitate efficient charge carrier movement. Its existence across multiple structural databases highlights its role in the systematic study of halide-oxide lithium conductors.
Key Properties
Cross-validated computational properties for LiClO2, 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 LiClO2. 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 LiClO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.46 | 0.1314 | -1.039 | — |
| P42/ncm (No. 138) | tetragonal | 2.60 | 0.1733 | -0.825 | — |
| P42/ncm (No. 138) | tetragonal | 2.69 | 0.1926 | -4.512 | 1.98 |
| P42/ncm (No. 138) | tetragonal | — | — | — | 2.15 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.74 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.84 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.97 |
| P42/ncm (No. 138) | tetragonal | — | — | — | 2.06 |
| P42/ncm (No. 138) | tetragonal | — | — | — | 2.02 |
| P42/ncm (No. 138) | tetragonal | — | — | — | 1.98 |
Applications
Where LiClO2 is used.
Frequently Asked Questions
Common questions about LiClO2, answered from cross-validated data.
What is LiClO2?
LiClO2 is a semiconducting, metastable lithium-based antiperovskite investigated for its potential role in solid-state ion conduction.
What is LiClO2 used for?
What is the band gap of LiClO2?
Is LiClO2 a metal, semiconductor, or insulator?
Is LiClO2 thermodynamically stable?
What is the crystal structure of LiClO2?
How many polymorphs of LiClO2 are known?
What elements does LiClO2 contain?
Where does the data for LiClO2 come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the diverse landscape of antiperovskite lithium conductors, LiClO2 occupies a distinct space compared to more robust, stable members like Li3ClO. While Li3ClO is frequently studied for its potential as a solid electrolyte due to its favorable stability profile, LiClO2 represents a more challenging, metastable variant that provides insight into the structural limits of this material class.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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