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Pressure-induced structural phase transition in the half-Heusler compound CaAuBi

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons126748

Medvedev,  Sergey A.
Sergiy Medvediev, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126601

Felser,  Claudia
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Xie, L. S., Schoop, L. M., Medvedev, S. A., Felser, C., & Cava, R. J. (2014). Pressure-induced structural phase transition in the half-Heusler compound CaAuBi. Solid State Sciences, 30, 6-10. doi:10.1016/j.solidstatesciences.2014.02.001.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-30ED-D
Abstract
We report a structural phase transition of the ternary compound CaAuBi under pressure, from the known cubic half-Heusler phase to a hexagonal LiGaGe type phase, based on synchrotron X-ray diffraction patterns taken under pressures up to 18 GPa. We report lattice parameters and atomic coordinates, and perform total energy calculations for both the cubic and hexagonal phases under different pressures. Finally, we present a structure map that places CaAuBi in the context of related 18 electron XYZ ternary systems.