Black Current: Structure, Characterization, and Optoelectronic Properties of Ce₃ Cl₃ [MoO₆ ].

Area of Science:

• Solid-state chemistry
• Materials science
• Inorganic synthesis

Background:

• Cerium (Ce) and Molybdenum (Mo) compounds are known for diverse electronic and optical properties.
• Understanding novel crystal structures and their properties is crucial for advanced materials development.

Purpose of the Study:

• To synthesize and characterize a new cerium-molybdenum-oxychloride compound.
• To investigate the structural, optical, and electronic properties of the synthesized material.

Main Methods:

• Single crystal growth via flux method in evacuated silica ampules.
• X-ray diffraction for crystal structure determination (hexagonal space group P63/m).
• Diffuse reflectance spectroscopy and theoretical calculations for optical band gap determination.

Main Results:

• Successful synthesis of black single crystals of Ce3Cl3[MoO6].
• Crystal structure features trigonal-prismatic [MoO6] units and Ce3+ in tetra-capped trigonal-prismatic coordination.
• Determined an optical band gap of 1.35(2) eV, attributed to Ce 4f1 (HOMO) and Mo 5d0 (LUMO) states.

Conclusions:

• The synthesized Ce3Cl3[MoO6] is a novel material with a low band gap.
• The electronic structure suggests potential for IR-induced electronic excitation and conductivity modulation.