TiSiO4
TiSiO4 is a semiconducting titanium silicate compound that exists as a metastable phase in solid-state chemistry.
About TiSiO4
TiSiO4 is a complex titanium silicate that exhibits semiconducting electronic properties. Its structural diversity is highlighted by its presence in multiple crystallographic databases, reflecting significant interest in its potential atomic arrangements.
As a material that sits above the thermodynamic hull, it is considered a metastable phase. This characteristic makes it a subject of intrigue for researchers investigating synthesis pathways and the stabilization of non-equilibrium oxide structures in materials science.
Key Properties
Cross-validated computational properties for TiSiO4, 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 TiSiO4. 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 TiSiO4, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 2.63 | 0.1012 | -2.981 | — |
| Cmcm (No. 63) | orthorhombic | 1.54 | 0.1265 | -2.956 | — |
| I41/a (No. 88) | tetragonal | 2.40 | 0.1433 | -2.939 | — |
| — | — | 2.69 | 0.1463 | -3.012 | — |
| — | — | 1.49 | 0.1524 | -3.006 | — |
| I41/amd (No. 141) | tetragonal | 2.59 | 0.1595 | -8.750 | 3.90 |
| Cmcm (No. 63) | orthorhombic | 1.65 | 0.1617 | -8.748 | 3.43 |
| — | — | 2.30 | 0.2057 | -2.952 | — |
| I41/a (No. 88) | tetragonal | 2.39 | 0.2199 | -8.689 | 4.26 |
| Ia-3d (No. 230) | cubic | 1.03 | 0.4272 | -8.482 | 3.91 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.43 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.12 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiSiO4.
Applications
Where TiSiO4 is used.
Frequently Asked Questions
Common questions about TiSiO4, answered from cross-validated data.
What is TiSiO4?
TiSiO4 is a semiconducting titanium silicate compound that exists as a metastable phase in solid-state chemistry.
What is TiSiO4 used for?
What is the band gap of TiSiO4?
Is TiSiO4 a metal, semiconductor, or insulator?
Is TiSiO4 thermodynamically stable?
What is the crystal structure of TiSiO4?
How many polymorphs of TiSiO4 are known?
How is TiSiO4 synthesized?
What elements does TiSiO4 contain?
Where does the data for TiSiO4 come from?
How It Compares
As a unique titanium silicate, TiSiO4 occupies a specialized niche within the broader landscape of metal-silicate compounds. Unlike more common, thermodynamically stable silicates, this phase represents a challenging synthetic target that provides valuable insights into the limits of structural formation in oxide systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
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