LiTiSiO4
LiTiSiO4 is a metastable, semimetallic titanate material being investigated for use as an anode in electrochemical energy storage systems.
About LiTiSiO4
LiTiSiO4 is a complex titanate belonging to the class of anode materials designed for electrochemical applications. It is characterized by a near-zero-gap electronic structure, placing it in the semimetallic regime, which influences its charge transport properties within a battery environment.
As a metastable compound, LiTiSiO4 represents an intriguing subject for materials research, with multiple structural configurations documented across various databases. Its unique composition of lithium, titanium, silicon, and oxygen makes it a specialized candidate for exploring new pathways in high-performance electrode design.
Key Properties
Cross-validated computational properties for LiTiSiO4, 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 LiTiSiO4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 0.00 | 0.0656 | -8.061 | 3.31 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0669 | -8.060 | 3.41 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0688 | -8.058 | 3.43 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0764 | -8.051 | 3.67 |
| P4322 (No. 95) | tetragonal | 0.05 | 0.0775 | -8.050 | 3.64 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0846 | -8.042 | 3.43 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.38 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.43 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.62 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.51 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.31 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.48 |
Applications
Where LiTiSiO4 is used.
Frequently Asked Questions
Common questions about LiTiSiO4, answered from cross-validated data.
What is LiTiSiO4?
LiTiSiO4 is a metastable, semimetallic titanate material being investigated for use as an anode in electrochemical energy storage systems.
What is LiTiSiO4 used for?
What is the band gap of LiTiSiO4?
Is LiTiSiO4 a metal, semiconductor, or insulator?
Is LiTiSiO4 thermodynamically stable?
What is the crystal structure of LiTiSiO4?
What is the density of LiTiSiO4?
How many polymorphs of LiTiSiO4 are known?
What elements does LiTiSiO4 contain?
Where does the data for LiTiSiO4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, LiTiSiO4 occupies a distinct niche compared to more common members like Li2TiO3. While many titanates in this class are recognized for their structural stability and established roles in battery systems, LiTiSiO4 is distinguished by its metastable nature and semimetallic electronic character, offering a different set of physical properties for researchers to leverage compared to the more conventional oxide-based titanates.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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