Lithium vanadate Li(3+x)V6O13 at low temperature.

Area of Science:

• Solid-state chemistry
• Materials science
• Crystallography

Background:

• Lithium vanadium oxides are promising materials for energy storage applications.
• Understanding their structural properties at different temperatures is crucial for optimizing performance.
• Previous studies indicated structural complexity in Li3V6O13 at room temperature.

Purpose of the Study:

• To determine the crystal structure of Li(3+x)V6O13 at low temperature (95 K).
• To investigate the structural changes occurring upon cooling.
• To analyze the distribution and disorder of lithium ions in the low-temperature phase.

Main Methods:

• Single-crystal X-ray diffraction was employed to solve and refine the crystal structure.
• Crystallographic data was collected at 95 K.
• Structural analysis focused on atomic positions, site occupancies, and unit cell parameters.

Main Results:

• The crystal structure of Li(3+x)V6O13 (x = 0.24(3)) was solved and refined at 95 K.
• A significant structural transformation was observed, characterized by a doubling of the c axis.
• The low-temperature phase crystallizes in the C2/c space group, with vanadium atom shifts.
• Lithium ions occupy two fully occupied sites and one partially occupied site, indicating continued disorder.

Conclusions:

• The low-temperature structure of Li(3+x)V6O13 exhibits a doubled c axis and retains lithium disorder.
• These findings provide critical insights into the phase transitions and structural behavior of this material.
• The detailed structural information can guide the development of advanced lithium vanadium oxide-based devices.