K5ThF9
K5ThF9 is a stable, insulating fluoride compound containing potassium and thorium that is considered a viable candidate for experimental synthesis.
About K5ThF9
K5ThF9 is a complex fluoride compound containing potassium and thorium. As a wide-band-gap insulator, it exhibits electronic properties characteristic of stable, non-conductive halide-based materials. Its structural configuration is supported by multiple entries across scientific databases, indicating a well-defined atomic arrangement.
Because it sits near the thermodynamic hull, K5ThF9 is considered a likely synthesizable material. This stability makes it an interesting subject for fundamental inorganic chemistry studies, particularly in exploring the coordination environments of actinide-containing fluoride lattices.
Key Properties
Cross-validated computational properties for K5ThF9, 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 K5ThF9, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 5.97 | 0.0117 | -5.531 | 3.77 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.65 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.53 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.65 |
Applications
Where K5ThF9 is used.
Frequently Asked Questions
Common questions about K5ThF9, answered from cross-validated data.
What is K5ThF9?
K5ThF9 is a stable, insulating fluoride compound containing potassium and thorium that is considered a viable candidate for experimental synthesis.
What is K5ThF9 used for?
What is the band gap of K5ThF9?
Is K5ThF9 a metal, semiconductor, or insulator?
Is K5ThF9 thermodynamically stable?
What is the crystal structure of K5ThF9?
What is the density of K5ThF9?
How many polymorphs of K5ThF9 are known?
What elements does K5ThF9 contain?
Where does the data for K5ThF9 come from?
How It Compares
As a unique fluoride compound, K5ThF9 serves as an important reference point for the study of thorium-based halide systems. Its specific stoichiometry and structural stability distinguish it from more common binary or ternary fluorides, positioning it as a specialized material for investigating the interplay between large alkali cations and actinide centers.
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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