Cl6Na3Ti
This compound is a complex halide salt containing sodium, titanium, and chlorine. It is primarily studied in the context of solid-state chemistry and materials research as a precursor or intermediate in the synthesis of titanium-based materials.
Key Properties
Cross-validated computational properties for Cl6Na3Ti, 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 Cl6Na3Ti, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.07 | 0.0288 | -7.972 | 2.29 |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.19 |
| — | — | — | — | — | 2.19 |
Applications
Where Cl6Na3Ti is used.
Frequently Asked Questions
Common questions about Cl6Na3Ti, answered from cross-validated data.
What is Cl6Na3Ti?
This compound is a complex halide salt containing sodium, titanium, and chlorine. It is primarily studied in the context of solid-state chemistry and materials research as a precursor or intermediate in the synthesis of titanium-based materials.
What is Cl6Na3Ti used for?
What is the band gap of Cl6Na3Ti?
Is Cl6Na3Ti a metal, semiconductor, or insulator?
Is Cl6Na3Ti thermodynamically stable?
What is the crystal structure of Cl6Na3Ti?
What is the density of Cl6Na3Ti?
How many polymorphs of Cl6Na3Ti are known?
What elements does Cl6Na3Ti contain?
Where does the data for Cl6Na3Ti come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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