CaTiF6
Calcium titanium hexafluoride is an inorganic fluoride compound that serves as a precursor or intermediate in specialized chemical synthesis. It is primarily utilized in materials science research for the development of advanced ceramics and fluoride-based optical materials.
Key Properties
Cross-validated computational properties for CaTiF6, 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 CaTiF6, 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 | 4.58 | 0.0000 | -6.645 | 2.39 |
| R-3 (No. 148) | trigonal | 4.71 | 0.0004 | -6.644 | 2.62 |
| Fm-3m (No. 225) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 2.67 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.55 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.61 |
Applications
Where CaTiF6 is used.
Frequently Asked Questions
Common questions about CaTiF6, answered from cross-validated data.
What is CaTiF6?
Calcium titanium hexafluoride is an inorganic fluoride compound that serves as a precursor or intermediate in specialized chemical synthesis. It is primarily utilized in materials science research for the development of advanced ceramics and fluoride-based optical materials.
What is CaTiF6 used for?
What is the band gap of CaTiF6?
Is CaTiF6 a metal, semiconductor, or insulator?
Is CaTiF6 thermodynamically stable?
What is the crystal structure of CaTiF6?
What is the density of CaTiF6?
How many polymorphs of CaTiF6 are known?
What elements does CaTiF6 contain?
Where does the data for CaTiF6 come from?
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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