Palladium site ordering and the occurrence of superconductivity in Bi{sub 2}Pd{sub 3}Se{sub 2-x}S{sub x}

• Published in: Journal of solid state chemistry Vol. 184; no. 4
• Main Authors: Weihrich, R., Matar, S.F., Anusca, I., Pielnhofer, F., Peter, P., Bachhuber, F., Eyert, V.
• Format: Journal Article
• Language: English
• Published: United States 15.04.2011
• Subjects: BISMUTH COMPOUNDS; CHALCOGENIDES; CHEMICAL BONDS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; CRYSTALS; DISPERSIONS; ELECTRIC CONDUCTIVITY; ELECTRICAL PROPERTIES; ELECTRONIC STRUCTURE; ENERGY LEVELS; FERMI LEVEL; HOMOGENEOUS MIXTURES; MATERIALS SCIENCE; MINERALS; MIXTURES; MONOCRYSTALS; OXIDE MINERALS; PALLADIUM COMPOUNDS; PEROVSKITE; PEROVSKITES; PHYSICAL PROPERTIES; SELENIDES; SELENIUM COMPOUNDS; SOLID SOLUTIONS; SOLUTIONS; SULFIDES; SULFUR COMPOUNDS; SUPERCONDUCTIVITY; TRANSITION ELEMENT COMPOUNDS
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2011.01.037

The crystallographic and electronic structures of compounds related to parkerite (Bi{sub 2}Ni{sub 3}S{sub 2}) are investigated with respect to the recently reported occurrence (Bi{sub 2}Pd{sub 3}Se{sub 2}) and absence (Bi{sub 2}Pd{sub 3}S{sub 2}) of superconductivity. Similarities and differences of the crystal structures are discussed within the series of solid solutions Bi{sub 2}Pd{sub 3}S{sub 2-x}Se{sub x} from powder and single crystal diffraction data. From crystal structure refinements, the question of different structures and settings of parkerite is discussed. Similar and different 2D and 3D partial Pd-Ch (Ch=S, Se) structures are related to half antiperovskite ordering schemes. To investigate the relation of low dimensional structures and the occurrence of superconductivity, electronic structures are analyzed by scalar-relativistic DFT calculations, including site projected DOS, ECOV and Fermi surfaces. -- Graphical abstract: Structure relations for perovskite type BiPd{sub 3}C, BiPd{sub 3/2}Se and BiPd{sub 3/2}S. Display Omitted Research highlights: {yields} Merging crystallographic and electronic structures studies to understand chalcogenides related to parkerite (Bi{sub 2}Ni{sub 3}S{sub 2}). {yields} Investigation in view of recently reported occurrence (Bi{sub 2}Pd{sub 3}Se{sub 2}) and absence (Bi{sub 2}Pd{sub 3}S{sub 2}) of superconductivity. {yields} Relationship of half perovskites with perovskites.