Cl8Na2Ti3
Cl8Na2Ti3 is a metastable semiconducting ternary chloride compound containing sodium and titanium.
About Cl8Na2Ti3
Cl8Na2Ti3 is a complex ternary chloride featuring sodium and titanium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple ionic salts, making it a subject of interest for fundamental solid-state chemistry studies.
This compound exists in a metastable state, which highlights the delicate balance of its crystalline arrangement. Its existence across multiple structural databases underscores its role as a significant, albeit challenging, target for synthesis and characterization within the broader landscape of halide materials.
Key Properties
Cross-validated computational properties for Cl8Na2Ti3, aggregated across 4 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 Cl8Na2Ti3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.43 | 0.0277 | -9.079 | 2.81 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0508 | -9.055 | 2.54 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.42 |
Applications
Where Cl8Na2Ti3 is used.
Frequently Asked Questions
Common questions about Cl8Na2Ti3, answered from cross-validated data.
What is Cl8Na2Ti3?
Cl8Na2Ti3 is a metastable semiconducting ternary chloride compound containing sodium and titanium.
What is Cl8Na2Ti3 used for?
What is the band gap of Cl8Na2Ti3?
Is Cl8Na2Ti3 a metal, semiconductor, or insulator?
Is Cl8Na2Ti3 thermodynamically stable?
What is the crystal structure of Cl8Na2Ti3?
What is the density of Cl8Na2Ti3?
How many polymorphs of Cl8Na2Ti3 are known?
What elements does Cl8Na2Ti3 contain?
Where does the data for Cl8Na2Ti3 come from?
How It Compares
As a unique ternary halide, Cl8Na2Ti3 occupies a specialized niche in materials science. Without direct structural siblings in its immediate class, it serves as a distinct case study for how titanium and sodium can coordinate with chlorine to form metastable semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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