Ti3H2O7
This compound is a complex titanium-based oxide containing hydrogen. It is primarily studied in the context of materials science research for its structural properties and potential roles in advanced chemical synthesis or catalytic processes.
HOTi
Overview
Key Properties
Cross-validated computational properties for Ti3H2O7, aggregated across 4 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.
2.37–3.01 eV
Range across DFT structures
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.
0.041 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
29
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ti3H2O7, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 2.87 | 0.0413 | -8.336 | 3.07 |
| P1 (No. 1) | triclinic | 2.86 | 0.0637 | -8.313 | 2.98 |
| Cm (No. 8) | monoclinic | 2.69 | 0.0753 | -8.302 | 3.02 |
| P1 (No. 1) | triclinic | 2.73 | 0.0775 | -8.300 | 2.97 |
| C2/m (No. 12) | monoclinic | 3.01 | 0.0778 | -8.299 | 2.89 |
| P-1 (No. 2) | triclinic | 2.88 | 0.0972 | -8.280 | 1.43 |
| P1 (No. 1) | triclinic | 2.93 | 0.1020 | -8.275 | 1.50 |
| C2 (No. 5) | monoclinic | 2.62 | 0.1483 | -8.229 | 1.28 |
| C2/m (No. 12) | monoclinic | 2.37 | 0.2738 | -8.103 | 1.24 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.21 |
| C2/m (No. 12) | monoclinic | — | — | — | 0.79 |
| P1 (No. 1) | Triclinic | — | — | — | 2.97 |
Uses
Applications
Where Ti3H2O7 is used.
Materials science researchCatalysis studiesSolid-state chemistry
Reference
Frequently Asked Questions
Common questions about Ti3H2O7, answered from cross-validated data.
What is Ti3H2O7?
This compound is a complex titanium-based oxide containing hydrogen. It is primarily studied in the context of materials science research for its structural properties and potential roles in advanced chemical synthesis or catalytic processes.
More questions
What is Ti3H2O7 used for?
Ti3H2O7 is used in materials science research, catalysis studies, and solid-state chemistry.
What is the band gap of Ti3H2O7?
Ti3H2O7 has a DFT-computed band gap of 2.37–3.01 eV across 29 reported structures.
Is Ti3H2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 3.01 eV it is an insulator / wide-band-gap material.
Is Ti3H2O7 thermodynamically stable?
Ti3H2O7 has a lowest energy above hull of 0.041 eV/atom (metastable).
What is the crystal structure of Ti3H2O7?
The lowest-energy reported polymorph of Ti3H2O7 is monoclinic symmetry, space group Cm (No. 8).
What is the density of Ti3H2O7?
The computed density of the ground-state structure of Ti3H2O7 is 3.07 g/cm³.
How many polymorphs of Ti3H2O7 are known?
29 structures of Ti3H2O7 are reported across 4 databases, spanning 5 distinct space groups.
What elements does Ti3H2O7 contain?
Ti3H2O7 contains H, O, and Ti (3 elements).
Where does the data for Ti3H2O7 come from?
Ti3H2O7 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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