Redetermination of MoPt(3)Si(4) from single-crystal data

Area of Science:

• Solid State Chemistry
• Crystallography
• Materials Science

Background:

• Previous determination of MoPt3Si4 crystal structure relied on powder diffraction data.
• The PtSi structure type serves as a reference for related silicides.

Purpose of the Study:

• To redetermine the crystal structure of MoPt3Si4 using single-crystal synthesis.
• To obtain precise geometrical and anisotropic displacement parameters.
• To analyze the coordination environments of Mo, Pt, and Si atoms.

Main Methods:

• Single-crystal synthesis via high-frequency melting.
• Single-crystal X-ray diffraction analysis.
• Analysis of coordination polyhedra and atomic displacement parameters.

Main Results:

• The crystal structure of MoPt3Si4 was precisely determined from single-crystal data.
• An ordered substitution of Pt by Mo atoms was confirmed, derived from the PtSi type.
• A significantly distorted silicon network and distinct coordination geometries for Mo and Pt were observed.
• Three Si atoms exhibit deformed square anti-prism coordination, while the fourth shows bicapped trigonal-prismatic geometry.

Conclusions:

• The single-crystal redetermination provides enhanced precision for the MoPt3Si4 structure.
• The distorted Si network highlights deviations from the parent PtSi structure.
• Distinct coordination environments for Mo and Pt atoms offer insights into bonding and structural stability.