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Sequential Pressure-Induced B1-B2 Transitions in the Anion-Ordered Oxyhydride Ba2YHO3
Harry W T Morgan1,2, Takafumi Yamamoto3, Takumi Nishikubo3,4
1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569, United States.
Pressure induces structural transitions in the mixed-anion oxyhydride Ba2YHO3, shifting anion ordering. These findings offer insights into hydride conductivity under pressure.
Area of Science:
- Materials Science
- Solid-State Chemistry
- High-Pressure Physics
Background:
- Mixed-anion oxyhydrides like Ba2YHO3 exhibit unique segregated oxide and hydride anion arrangements.
- Understanding the behavior of these materials under pressure is crucial for applications involving hydride conductivity.
Purpose of the Study:
- To investigate the influence of pressure on the structural properties of the layered perovskite Ba2YHO3.
- To elucidate the pressure-induced phase transitions and their impact on anion ordering.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model pressure-dependent structural changes.
- High-pressure X-ray diffraction (XRD) experiments were conducted to experimentally verify theoretical predictions.
Main Results:
- DFT calculations predicted two sequential B1-B2 transitions in the interlayer regions at approximately 10 GPa and 35-40 GPa.
- Experimental XRD confirmed a structural transition around 10 GPa, though detailed structural solution was limited by peak broadening.
Conclusions:
- Pressure significantly alters the anion ordering in Ba2YHO3, driving transitions from rock salt to CsCl-type structures.
- The pressure-dependent properties can be understood through principles of electrostatic engineering, offering a pathway for material design.
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