TiOF2
Titanium oxyfluoride
Titanium oxyfluoride is an inorganic compound that functions as a functional ceramic material. It is primarily investigated for its potential in advanced electrochemical devices and as a precursor for specialized titanium-based coatings.
FOTi
Overview
Key Properties
Cross-validated computational properties for TiOF2, 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.
1.85–3.92 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.
0.051 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.
19
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiOF2, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 2.05 | 0.0507 | -7.737 | 2.94 |
| P21 (No. 4) | monoclinic | 3.92 | 0.0556 | -7.732 | 2.54 |
| P42/mmc (No. 131) | tetragonal | 1.85 | 0.0812 | -7.706 | 2.96 |
| P42/mmc (No. 131) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.01 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.59 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.08 |
| C2221 (No. 20) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.44 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.66 |
Uses
Applications
Where TiOF2 is used.
Electrochemical energy storage researchCatalysisThin film deposition
Reference
Frequently Asked Questions
Common questions about TiOF2, answered from cross-validated data.
What is TiOF2?
Titanium oxyfluoride is an inorganic compound that functions as a functional ceramic material. It is primarily investigated for its potential in advanced electrochemical devices and as a precursor for specialized titanium-based coatings.
More questions
What is TiOF2 used for?
TiOF2 is used in electrochemical energy storage research, catalysis, and thin film deposition.
What is the band gap of TiOF2?
TiOF2 has a DFT-computed band gap of 1.85–3.92 eV across 19 reported structures.
Is TiOF2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.92 eV it is an insulator / wide-band-gap material.
Is TiOF2 thermodynamically stable?
TiOF2 has a lowest energy above hull of 0.051 eV/atom (metastable).
What is the crystal structure of TiOF2?
The lowest-energy reported polymorph of TiOF2 is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of TiOF2?
The computed density of the ground-state structure of TiOF2 is 2.94 g/cm³.
How many polymorphs of TiOF2 are known?
19 structures of TiOF2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does TiOF2 contain?
TiOF2 contains F, O, and Ti (3 elements).
Where does the data for TiOF2 come from?
TiOF2 data is cross-referenced from materials_project, jarvis, mpaloe.
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.
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