TlF
thallium(I) fluoride · thallous fluoride
Thallium(I) fluoride is a stable, wide-band-gap insulating halide of thallium used in specialized chemical research.
About thallium(I) fluoride
Thallium(I) fluoride is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it serves as a key representative of thallium-based halides, exhibiting high structural diversity with numerous reported configurations across scientific databases.
Its stability on the convex hull makes it a reliable subject for fundamental research into ionic bonding and halide chemistry. The compound is frequently studied for its distinctive physical properties and its utility in specialized chemical synthesis and materials science applications.
Key Properties
Cross-validated computational properties for thallium(I) fluoride, 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 TlF, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 3.21 | 0.0000 | -30.024 | 8.62 |
| P4/nmm (No. 129) | tetragonal | 2.99 | 0.0030 | -30.021 | 8.76 |
| Aem2 (No. 39) | orthorhombic | 3.14 | 0.0061 | -30.018 | 7.92 |
| Fm-3m (No. 225) | cubic | 2.21 | 0.0571 | -29.967 | 8.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.95 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 9.38 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.85 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.54 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.51 |
| P1 (No. 1) | Triclinic | — | — | — | 2.17 |
| P1 (No. 1) | Triclinic | — | — | — | 2.53 |
| P1 (No. 1) | Triclinic | — | — | — | 3.41 |
Applications
Where thallium(I) fluoride is used.
Frequently Asked Questions
Common questions about thallium(I) fluoride, answered from cross-validated data.
What is TlF?
Thallium(I) fluoride is a stable, wide-band-gap insulating halide of thallium used in specialized chemical research.
What is TlF used for?
What is the band gap of TlF?
Is TlF a metal, semiconductor, or insulator?
Is TlF thermodynamically stable?
What is the crystal structure of TlF?
What is the density of TlF?
How many polymorphs of TlF are known?
What elements does TlF contain?
Where does the data for TlF come from?
How It Compares
As a primary thallium halide, thallium(I) fluoride occupies a central role in the study of group 13 halides, serving as a benchmark for understanding the structural and electronic behavior of thallium-based insulators.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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