Zirconium(IV) dilanthanum(III) penta-sulfide

Area of Science:

• Inorganic Chemistry
• Solid-State Chemistry
• Crystallography

Background:

• Zirconium and lanthanum sulfides are compounds with diverse applications.
• Understanding novel sulfide structures is crucial for materials science.
• The U3S5 structure type provides a framework for exploring related compounds.

Purpose of the Study:

• To determine the crystal structure of Zirconium(IV) dilanthanum(III) penta-sulfide (ZrLa2S5).
• To characterize the coordination environments of zirconium and lanthanum atoms.
• To elucidate the structural relationships within the U3S5 structure type.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the crystal structure.
• The crystallographic data were refined to determine atomic positions and coordination numbers.
• Space group determination (Pnma) and structure type (U3S5) were established.

Main Results:

• ZrLa2S5 crystallizes in the Pnma space group, adopting the U3S5 structure type.
• The asymmetric unit contains one Zr, one La, and four S atoms.
• La atoms are coordinated by eight sulfur atoms forming face-sharing bicapped distorted trigonal prisms (LaS8).
• Zr atoms are coordinated by seven sulfur atoms forming edge-sharing monocapped octahedra (ZrS7).
• Zr and three S atoms are located on mirror planes within the unit cell.

Conclusions:

• The crystal structure of ZrLa2S5 was successfully determined, revealing a complex arrangement of coordination polyhedra.
• The findings provide a detailed understanding of bonding and coordination in this specific zirconium-lanthanum sulfide.
• This work contributes to the broader knowledge of rare earth metal sulfides and their structural diversity.