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Ba₅(IO₆)₂: crystal structure evolution from room temperature to 80 K.

David Wenhua Bi¹, Priya Ranjan Baral¹, Arnaud Magrez¹

¹Crystal Growth Facility, Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland.

Acta Crystallographica. Section E, Crystallographic Communications

|June 24, 2021

Summary

The crystal structure of penta-barium bis-(orthoperiodate) (Ba5(IO6)2) was studied using single-crystal X-ray diffraction. Cooling down to 80 K revealed lattice contraction, primarily along the b axis, without structural transitions.

Keywords:

Single-crystal structure low-temperature X-ray diffraction space-group determination

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Area of Science:

Solid-state chemistry
Crystallography
Materials science

Background:

Accurate crystal structure determination is crucial for understanding material properties.
Previous studies on Ba5(IO6)2 utilized the Rietveld method, necessitating higher precision investigations.

Purpose of the Study:

To re-investigate the crystal structure of Ba5(IO6)2 at room temperature with improved precision.
To study the evolution of the crystal structure of Ba5(IO6)2 upon cooling down to 80 K.
To identify any structural transitions at low temperatures.

Main Methods:

Single-crystal X-ray diffraction at room temperature.
Low-temperature single-crystal X-ray diffraction measurements down to 80 K.

Main Results:

Achieved higher precision of structural parameters for Ba5(IO6)2 compared to Rietveld method results.
Observed significant lattice contraction upon cooling, with pronounced inhomogeneity along crystallographic axes, particularly along the b axis.
No structural phase transitions were detected down to 80 K.

Conclusions:

The crystal structure of Ba5(IO6)2 remains stable down to 80 K.
Cooling induces anisotropic lattice contraction and closer packing of barium atoms around the IO6 octahedra.
The IO6 octahedra exhibit remarkable structural rigidity upon cooling.