Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties

Shawon, A. K. M. Ashiquzzaman; Yumnam, George; Wang, Hsin; Zhang, Qiang; Abernathy, Douglas L.; Manley, Michael E.; Mendoza-Cortes, Jose L.; Hermann, Raphaël P.; Zevalkink, Alexandra

doi:10.1021/acs.chemmater.5c02867

Title: Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties

Journal Article · Mon Jan 26 00:00:00 UTC 2026 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.5c02867 · OSTI ID:3019937

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Michigan State Univ., East Lansing, MI (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Michigan State Univ., East Lansing, MI (United States)

AMX Zintl compounds with the hexagonal ZrBeSi structure have gained significant attention for their remarkable vacancy tolerance and low thermal conductivity. Their 2D honeycomb sublattice, composed of M–X covalent bonds, is believed to contribute to high anharmonicity and unusual thermal transport properties. In this study, we explore the temperature-dependent polymorphism of YbCuBi as a model system to investigate the relationship between the structure and elastic and thermal transport properties in AMX Zintls. YbCuBi undergoes a structural transition from the “flat” Cu–Bi layers in the ZrBeSi structure to corrugated layers in the LiGaGe structure below 410 K, resulting in a distortion of its centrosymmetric structure. To probe the effects of this crystallographic transition, we employ inelastic neutron scattering and temperature-dependent resonant ultrasound spectroscopy. These experimental findings, coupled with first-principles calculations and thermal conductivity measurements, allow us to elucidate a direct relationship between corrugation of the honeycomb lattice and the observed changes in elastic and thermal transport properties. These insights can be extended to other Zintl phases with similar structure types, providing a platform for the rational design of functional materials with tailored thermal properties.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 3019937

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 3 Vol. 38; ISSN 1520-5002; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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