Synthesis and Crystal Structure of the Zintl Phases NaSrSb, NaBaSb and NaEuSb.

ABSTRACT: This work details the synthesis and the crystal structures of the ternary compounds NaSrSb, NaBaSb and NaEuSb. They are isostructural and adopt the hexagonal ZrNiAl-type structure (space group P6¯2m; Pearson code hP9). The structure determination in all three cases was performed using single-crystal X-ray diffraction methods. The structure features isolated Sb^3- anions arranged in layers stacked along the crystallographic c-axis. In the interstices, alkali and alkaline-earth metal cations are found in tetrahedral and square pyramidal coordination environments, respectively. The formal partitioning of the valence electrons adheres to the valence rules, i.e., Na⁺Sr²⁺Sb^3-, Na⁺Ba²⁺Sb^3- and Na⁺Eu²⁺Sb^3- can be considered as Zintl phases with intrinsic semiconductor behavior. Electronic band structure calculations conducted for NaBaSb are consistent with this notion and show a direct gap of approx. 0.9 eV. Additionally, the calculations hint at possible inverted Dirac cones, a feature that is reminiscent of topological quantum materials.

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9959472 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature