Abstract
Transparent needles-like single crystals of Na2MgP2S6 were obtained by self-flux synthesis route from Na2S, Mg, and P2S5. The crystal structure of the new compound was determined from single-crystal X-ray diffraction data [wR(F2) = 0.066, 1088 reflections, 58 variables]. The chemical composition was confirmed by energy dispersive X-ray spectroscopy (EDX), and the ionic conductivity was measured using electrochemical impedance spectroscopy (EIS). Na2MgP2S6 crystallizes in the orthorhombic system, space group Pbcn (N° 60), a = 7.3629 (3) Å, b = 21.5547 (8) Å, c = 6.2155 (3) Å, V = 986.43 (7) Å3 and Z = 4. The sulfur atoms form a distorted hexagonal close packing within which the sodium, magnesium, and P-P dimer units are octahedrally coordinated and form a honeycomb-like structure. Two of the three sodium atomic positions are partially occupied. Na2MgP2S6 exhibits an ionic conductivity of 8.8×10−7 S cm−1 (Ea = 0.48 eV) at 29.6 °C.
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