Li14P6S22
Li14P6S22 is a semiconducting sulfide solid electrolyte being investigated for use in advanced solid-state lithium-ion batteries.
About Li14P6S22
Li14P6S22 is a complex sulfide solid electrolyte characterized by its semiconducting electronic nature. As a near-hull compound, it occupies a favorable thermodynamic position that suggests it is a viable candidate for experimental synthesis and practical application in electrochemical systems.
This material plays a critical role in the ongoing development of solid-state batteries, where sulfide-based ion conductors are sought for their potential to facilitate rapid lithium-ion transport. Its structural configuration within the lithium-phosphorus-sulfur system makes it a subject of significant interest for researchers aiming to optimize battery safety and energy density.
Key Properties
Cross-validated computational properties for Li14P6S22, aggregated across 1 database.
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 Li14P6S22. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Li14P6S22, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Li14P6S22, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.41 | 0.0199 | -4.665 | 1.87 |
| P-1 (No. 2) | triclinic | 2.59 | — | -4.410 | 1.87 |
| P-1 (No. 2) | triclinic | — | — | — | 1.98 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li14P6S22.
Applications
Where Li14P6S22 is used.
Frequently Asked Questions
Common questions about Li14P6S22, answered from cross-validated data.
What is Li14P6S22?
Li14P6S22 is a semiconducting sulfide solid electrolyte being investigated for use in advanced solid-state lithium-ion batteries.
What is Li14P6S22 used for?
What is the band gap of Li14P6S22?
Is Li14P6S22 a metal, semiconductor, or insulator?
What is the crystal structure of Li14P6S22?
What is the density of Li14P6S22?
How is Li14P6S22 synthesized?
What elements does Li14P6S22 contain?
Where does the data for Li14P6S22 come from?
How It Compares
Within the sulfide solid electrolytes class.
Within the diverse family of sulfide solid electrolytes, Li14P6S22 distinguishes itself from more complex multinary systems like Ge2In4Li4S12 or Li2ZnGeS4 by focusing on a ternary framework. While many of its class members incorporate transition metals or heavy elements to tune conductivity, this compound relies on the fundamental lithium-phosphorus-sulfur chemistry that serves as the backbone for high-performance solid-state electrolytes.
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
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