Compressibility and High-Pressure Structure of CaMg$_2$Bi$_2$ and YbMg$_2$Bi$_2$

Mario Calderón-Cueva; Allison Pease; Cheng Peng; Wanyue Peng; Megan Rylko; Weiwei Xie; Susannah M. Dorfman; Alexandra Zevalkink

doi:10.1021/acs.inorgchem.6c02769

paper

Compressibility and High-Pressure Structure of CaMg $_{2}$ Bi $_{2}$ and YbMg $_{2}$ Bi $_{2}$

arXiv:2606.00785 · doi:10.1021/acs.inorgchem.6c02769

Abstract

Compounds with the formula $A M_{2} X_{2}$ in the CaAl $_{2}$ Si $_{2}$ structure type have garnered increasing interest across various solid-state research domains, such as quantum topological and thermoelectric materials. Prior studies have identified high-pressure phase transitions in several compounds, including Mg $_{3}$ Sb $_{2}$ , Mg $_{3}$ Bi $_{2}$ , CaMn $_{2}$ Bi $_{2}$ , and SrAl $_{2}$ Si $_{2}$ . In this study, we investigate the structural behavior of CaMg $_{2}$ Bi $_{2}$ and YbMg $_{2}$ Bi $_{2}$ under varying pressure conditions. We synthesized crystals using the molten metal flux method and examined them through single-crystal synchrotron X-ray diffraction, employing diamond anvil cells to exert pressures up to 20 GPa. Our analysis reveals insights into the anisotropic compressibility of these materials, highlighting the more compressible and flexible octahedral $A$ -Bi bonds as the primary contributors to this anisotropy. Moreover, we observed a phase transition in both CaMg $_{2}$ Bi $_{2}$ and YbMg $_{2}$ Bi $_{2}$ at pressures above 9.6 GPa and 8.7 GPa, respectively. The newly identified high-pressure phase exhibits a distortion of the original CaAl $_{2}$ Si $_{2}$ structure with space group $C 2/ m$ . This high-pressure structure is distinct from that of related compounds (e.g., CaMn $_{2}$ Bi $_{2}$ , MgMg $_{2}$ Bi $_{2}$ ), the latter exhibiting a square pyramidal coordination for the $M$ site.

18 pages, 11 figures total (including SI). Includes supplementary information

Compressibility and High-Pressure Structure of CaMg2​Bi2​ and YbMg2​Bi2​

Abstract

Compressibility and High-Pressure Structure of CaMg $_{2}$ Bi $_{2}$ and YbMg $_{2}$ Bi $_{2}$