Li2TiSiO5
Li2TiSiO5 is a thermodynamically stable, wide-band-gap insulating oxide that serves as a specialized member of the titanate anode material class.
About Li2TiSiO5
Li2TiSiO5 is a complex oxide belonging to the titanate anode family. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement of lithium, titanium, silicon, and oxygen atoms. Its electronic character is defined as a wide-band-gap insulator, which distinguishes it from more conductive electrode materials.
This compound is of significant interest in materials science due to its structural stability and the versatility of the titanate framework. While its insulating nature requires careful consideration for electrochemical applications, its presence among multiple reported structures highlights its importance in the study of lithium-based oxide systems for potential energy storage technologies.
Key Properties
Cross-validated computational properties for Li2TiSiO5, 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 Li2TiSiO5. 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 Li2TiSiO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.35 | 0.0000 | -2.923 | — |
| P4/nmm (No. 129) | tetragonal | 3.26 | 0.0000 | -2.904 | — |
| P4/nmm (No. 129) | tetragonal | 3.22 | 0.0000 | -7.756 | 2.99 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.14 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.06 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 2.99 |
Applications
Where Li2TiSiO5 is used.
Frequently Asked Questions
Common questions about Li2TiSiO5, answered from cross-validated data.
What is Li2TiSiO5?
Li2TiSiO5 is a thermodynamically stable, wide-band-gap insulating oxide that serves as a specialized member of the titanate anode material class.
What is Li2TiSiO5 used for?
What is the band gap of Li2TiSiO5?
Is Li2TiSiO5 a metal, semiconductor, or insulator?
Is Li2TiSiO5 thermodynamically stable?
What is the crystal structure of Li2TiSiO5?
How many polymorphs of Li2TiSiO5 are known?
What elements does Li2TiSiO5 contain?
Where does the data for Li2TiSiO5 come from?
How It Compares
Within the titanate anodes class.
Within the diverse class of titanate anodes, Li2TiSiO5 occupies a unique niche compared to siblings like Li2TiO3 or Li2Ti3O7. While many titanates in this group are investigated for their ion-transport properties, the inclusion of silicon in the lattice of Li2TiSiO5 alters its electronic landscape, resulting in a more pronounced wide-gap insulating character than several of its metallic or semi-conductive counterparts.
Related Compounds
Other Titanate Anodes 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li2TiSiO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →