TiF2
Titanium difluoride is an inorganic chemical compound composed of titanium and fluorine. It is primarily studied in the context of solid-state chemistry and materials research as a transition metal halide.
FTi
Overview
Key Properties
Cross-validated computational properties for TiF2, 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.
0.44 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.
0.248 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
320
3 databases, 38 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiF2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.44 | 0.2485 | -6.921 | 4.07 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.45 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.94 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.51 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 5.99 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.97 |
| P1 (No. 1) | Triclinic | — | — | — | 6.06 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.70 |
Uses
Applications
Where TiF2 is used.
Materials science researchChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about TiF2, answered from cross-validated data.
What is TiF2?
Titanium difluoride is an inorganic chemical compound composed of titanium and fluorine. It is primarily studied in the context of solid-state chemistry and materials research as a transition metal halide.
More questions
What is TiF2 used for?
TiF2 is used in materials science research and chemical synthesis precursor.
What is the band gap of TiF2?
TiF2 has a DFT-computed band gap of 0.44 eV across 320 reported structures.
Is TiF2 a metal, semiconductor, or insulator?
With a band gap up to 0.44 eV it is a semiconductor.
Is TiF2 thermodynamically stable?
TiF2 has a lowest energy above hull of 0.248 eV/atom (above hull).
What is the crystal structure of TiF2?
The lowest-energy reported polymorph of TiF2 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of TiF2?
The computed density of the ground-state structure of TiF2 is 4.07 g/cm³.
How many polymorphs of TiF2 are known?
320 structures of TiF2 are reported across 3 databases, spanning 38 distinct space groups.
What elements does TiF2 contain?
TiF2 contains F and Ti (2 elements).
Where does the data for TiF2 come from?
TiF2 data is cross-referenced from materials_project, mpaloe, jarvis.
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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