Abstract
The first non-centrosymmetric antimony chalcogenides containing mixed cations of alkali and alkaline-Earth, namely Ba14Na4Sb11S31Cl3, has been discoved by conventional solid-state reactions. The Ba14Na4Sb11S31Cl3 crystallizes in chiral space group P43 (No. 78) with a = 11.8063(3) Å, c = 26.0165(11) Å, V = 3626.4(2) Å3 and Z = 2. It presents a new structure type with unique disorded 43 helical chains of [Sb5S18]21− located at (0 0 z) which are formed by alternating arrangement of Sb3S3 trigonal pyramids and Sb6S4 teeter-totter polyhedra via corner-sharing with Sb4S3, Sb5S3 trigonal pyramids, and Sb6′S4 teeter-totter polyhedra attached to the Sb6S4 teeter-totter polyhedra and Sb3S3 trigonal pyramids via corner- and edge-sharing. Moreover, arrangement of chains of [Sb5S18]21− around the 43 helical axes at (1/2 1/2 z) creates a pseudo-tunnel along 21 helical axis at (1 1/2 z) filled by alternating isolated Sb1S3 and Sb2S3 trigonal pyramids. The Ba2+, Na+, and isolated Sb4′S2(S/Cl) and Sb5′S2(S/Cl) trigonal pyramids are located in the interspaces. Its optical gap is around 2.03 eV which can be presumably assigned to the electronic transitions involving filled S 3p orbitals in the top of valence band and empty Sb 5p orbitals in the bottom of conduction band.
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