Structure cristalline du composé Hg3-x Sb x (S+Se)2+x I2-x (x ≃ 0.1)

Area of Science:

• Solid State Chemistry
• Inorganic Chemistry
• Crystallography

Background:

• Mercury chalcohalides are complex materials with diverse structures.
• Understanding substitution patterns is key to tailoring material properties.

Purpose of the Study:

• To grow and characterize single crystals of Hg3-x Sbx(S+Se)2+xI2-x.
• To elucidate the crystal structure and substitution mechanisms in this mercury chalcohalide.

Main Methods:

• Chemical transport reaction for crystal growth.
• Single-crystal X-ray diffraction for structural determination.
• Bond-valence calculations for substitution model validation.

Main Results:

• Single crystals of mercury antimony sulfide selenide iodide were successfully synthesized.
• The crystal structure features linear X-A-X units forming crankshaft-type bands.
• A coupled substitution of Hg(+2) by Sb(+3) and I(-1) by S(-2)/Se(-2) was identified.
• The crystal was twinned by non-merohedry.

Conclusions:

• The determined structure is isotypic with Hg3Se2I2, but with significant coupled substitutions.
• Bond-valence calculations support the proposed substitution model.
• This work provides insights into the complex solid-state chemistry of mercury chalcohalides.