Li8TiS6
Li8TiS6 is a semiconducting lithium titanium sulfide that is considered a viable target for synthesis in solid-state materials research.
About Li8TiS6
Li8TiS6 is a complex ternary sulfide composed of lithium, titanium, and sulfur. It exhibits semiconducting electronic properties, making it an interesting subject for investigations into ion-conducting materials and solid-state chemistry.
Because it sits near the thermodynamic hull, this compound is considered a likely candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations, suggests a flexible lattice capable of accommodating various arrangements of lithium ions.
Key Properties
Cross-validated computational properties for Li8TiS6, 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 Li8TiS6, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 2.29 | 0.0035 | -4.726 | 1.81 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0376 | -4.691 | 2.06 |
| Pna21 (No. 33) | orthorhombic | 2.70 | 0.0634 | -4.666 | 1.83 |
| R-3 (No. 148) | — | — | — | — | — |
| P63cm (No. 185) | Hexagonal | — | — | — | 1.77 |
| P63cm (No. 185) | Hexagonal | — | — | — | 1.80 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.10 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.09 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.06 |
| P63cm (No. 185) | Hexagonal | — | — | — | 1.80 |
Applications
Where Li8TiS6 is used.
Frequently Asked Questions
Common questions about Li8TiS6, answered from cross-validated data.
What is Li8TiS6?
Li8TiS6 is a semiconducting lithium titanium sulfide that is considered a viable target for synthesis in solid-state materials research.
What is Li8TiS6 used for?
What is the band gap of Li8TiS6?
Is Li8TiS6 a metal, semiconductor, or insulator?
Is Li8TiS6 thermodynamically stable?
What is the crystal structure of Li8TiS6?
What is the density of Li8TiS6?
How many polymorphs of Li8TiS6 are known?
What elements does Li8TiS6 contain?
Where does the data for Li8TiS6 come from?
How It Compares
As a unique ternary sulfide, Li8TiS6 occupies a distinct space in materials research. Without direct siblings in this specific class, it serves as a primary example of how lithium-rich titanium sulfides can be stabilized near the thermodynamic limit, providing a baseline for future exploration of similar multinary chalcogenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze Li8TiS6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →