I2Li12P2S10
I2Li12P2S10 is a semiconducting sulfide solid electrolyte designed for use in advanced lithium-based energy storage systems.
About I2Li12P2S10
I2Li12P2S10 is a complex sulfide solid electrolyte composed of lithium, phosphorus, sulfur, and iodine. As a semiconducting material, it is engineered to facilitate efficient ion transport while maintaining structural integrity within electrochemical cells.
This compound is categorized as a near-hull phase, indicating it possesses the thermodynamic stability required for potential synthesis and practical application. Its multi-element framework is designed to optimize the performance of solid-state batteries by balancing conductivity and chemical compatibility.
Key Properties
Cross-validated computational properties for I2Li12P2S10, 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 I2Li12P2S10, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 2.53 | 0.0021 | -4.297 | 2.22 |
| F-43m (No. 216) | cubic | 2.19 | 0.0189 | -4.280 | 2.15 |
| — | — | — | — | — | 2.25 |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where I2Li12P2S10 is used.
Frequently Asked Questions
Common questions about I2Li12P2S10, answered from cross-validated data.
What is I2Li12P2S10?
I2Li12P2S10 is a semiconducting sulfide solid electrolyte designed for use in advanced lithium-based energy storage systems.
What is I2Li12P2S10 used for?
What is the band gap of I2Li12P2S10?
Is I2Li12P2S10 a metal, semiconductor, or insulator?
Is I2Li12P2S10 thermodynamically stable?
What is the crystal structure of I2Li12P2S10?
What is the density of I2Li12P2S10?
How many polymorphs of I2Li12P2S10 are known?
What elements does I2Li12P2S10 contain?
Where does the data for I2Li12P2S10 come from?
How It Compares
Within the sulfide solid electrolytes class.
Within the diverse family of sulfide solid electrolytes, I2Li12P2S10 occupies a unique niche compared to more established structures like Li14P6S22. While many sulfide electrolytes rely on simple ternary or quaternary frameworks, the inclusion of iodine in this specific composition distinguishes it from siblings like LiZnPS4 or Li2In2GeS6, potentially offering distinct pathways for tuning ionic mobility and interface stability.
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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