TcCl3
technetium trichloride · technetium(III) chloride
Technetium trichloride is a metal halide compound composed of technetium and chlorine. It is primarily utilized as a precursor in the synthesis of various technetium-based complexes and cluster compounds for chemical research.
ClTc
Overview
Key Properties
Cross-validated computational properties for technetium trichloride, 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.
0.66 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
35
4 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TcCl3, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.66 | 0.0000 | -11.952 | 3.14 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0709 | -11.881 | 3.57 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.82 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.58 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.03 |
| P1 (No. 1) | Triclinic | — | — | — | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.79 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.83 |
| No. 0 | unknown | — | — | — | 0.19 |
Uses
Applications
Where technetium trichloride is used.
chemical researchprecursor for technetium complexesinorganic synthesis
Reference
Frequently Asked Questions
Common questions about technetium trichloride, answered from cross-validated data.
What is TcCl3?
Technetium trichloride is a metal halide compound composed of technetium and chlorine. It is primarily utilized as a precursor in the synthesis of various technetium-based complexes and cluster compounds for chemical research.
More questions
What is TcCl3 used for?
technetium trichloride (TcCl3) is used in chemical research, precursor for technetium complexes, and inorganic synthesis.
What is the band gap of TcCl3?
technetium trichloride (TcCl3) has a DFT-computed band gap of 0.66 eV across 35 reported structures.
Is TcCl3 a metal, semiconductor, or insulator?
With a band gap up to 0.66 eV it is a semiconductor.
Is TcCl3 thermodynamically stable?
Yes — technetium trichloride (TcCl3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TcCl3?
The lowest-energy reported polymorph of technetium trichloride (TcCl3) is trigonal symmetry, space group R-3m (No. 166).
What is the density of TcCl3?
The computed density of the ground-state structure of technetium trichloride (TcCl3) is 3.14 g/cm³.
How many polymorphs of TcCl3 are known?
35 structures of TcCl3 are reported across 4 databases, spanning 12 distinct space groups.
What elements does TcCl3 contain?
technetium trichloride (TcCl3) contains Cl and Tc (2 elements).
Where does the data for TcCl3 come from?
TcCl3 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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