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Grown from lithium flux,the ErCo5Si3.17 silicide is a combination of disordered derivatives of the UCo5Si3 and Yb6Co30P19 structure types
Authors:Andrij Stetskiv  Beata Rozdzynska‐Kielbik  Renata Misztal  Volodymyr Pavlyuk
Abstract:A ternary hexaerbium triacontacobalt enneakaidecasilicide, ErCo5Si3.17, crystallizes as a combination of disordered variants of the hexagonal UCo5Si3 (P63/m) and Yb6Co30P19 (P) structure types and is closely related to the Sc6Co30Si19 and Ce6Rh30Si19 types. The Er, Co and three of the Si atoms occupy sites of m.. symmetry and a fourth Si atom occupies a site of .. symmetry. The environment of the Er atom is a 21‐vertex pseudo‐Frank–Kasper polyhedron. Trigonal prismatic coordination is observed for the Si atoms. The Co atoms are enclosed in heavily deformed cuboctahedra and 11‐vertex polyhedra. Crystallochemistry analysis and the data from electronic structure calculations (TB–LMTO–ASA) suggest that the Er atoms form positively charged cations which compensate the negative charge of the [Co12Si9]m polyanions.
Keywords:crystallochemistry  electronic structure calculations  computational chemistry  erbium  cobalt  silicide  crystal structure  pseudo‐Frank–  Kasper polyhedron
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