Abstract
We investigate the physical properties and electronic structure of BaFe${}_{1.79(2)}$Se${}_{3}$ crystals, which were grown out of tellurium flux. The crystal structure of the compound, an iron-deficient derivative of the ThCr${}_{2}$Si${}_{2}$-type, is built upon edge-shared FeSe${}_{4}$ tetrahedra fused into double chains. The semiconducting BaFe${}_{1.79(2)}$Se${}_{3}$ (${\ensuremath{\rho}}_{295\mathrm{K}}$ $=$ 0.18 \ensuremath{\Omega}\ifmmode\cdot\else\textperiodcentered\fi{}cm and ${E}_{g}$ = 0.30 eV) does not order magnetically; however, there is evidence for short-range magnetic correlations of spin glass type (${T}_{f}$ \ensuremath{\approx} 50 K) in magnetization, heat capacity, and neutron diffraction results. A one-third substitution of selenium with sulfur leads to a slightly higher electrical conductivity (${\ensuremath{\rho}}_{295\mathrm{K}}$ $=$ 0.11 \ensuremath{\Omega}\ifmmode\cdot\else\textperiodcentered\fi{}cm and ${E}_{g}$ = 0.22 eV) and a lower spin glass freezing temperature (${T}_{f}$ \ensuremath{\approx} 15 K), corroborating with higher electrical conductivity reported for BaFe${}_{2}$S${}_{3}$. According to the electronic structure calculations, BaFe${}_{2}$Se${}_{3}$ can be considered as a one-dimensional ladder structure with a weak interchain coupling.
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