title: Grown from lithium flux, the ErCo5Si(3.17) silicide is a combination of disordered derivatives of the UCo5Si3 and Yb6Co30P19 structure types.
abstract: A ternary hexaerbium triacontacobalt enneakaidecasilicide, ErCo5Si(3.17), crystallizes as a combination of disordered variants of the hexagonal UCo5Si3 (P6₃/m) and Yb6Co30P19 (P6) 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 -6.. 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.
authors.affiliation: Ivano-Frankivsk National Medical University, Deprtment of Chemistry, Galyska str. 2, 76018 Ivano-Frankivsk, Ukraine.
authors.forename: Andrij
authors.initials: A
authors.lastname: Stetskiv
authors.affiliation: Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
authors.forename: Beata
authors.initials: B
authors.lastname: Rozdzynska-Kielbik
authors.affiliation: Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
authors.forename: Renata
authors.initials: R
authors.lastname: Misztal
authors.affiliation: Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
mesh_terms: D000838:Anions / Q000737:chemistry*; D003035:Cobalt / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D000838:Anions; D056831:Coordination Complexes; D028581:Lanthanoid Series Elements; D003035:Cobalt; D008094:Lithium
keywords: cobalt; computational chemistry; crystal structure; crystallochemistry; electronic structure calculations; erbium; pseudo-Frank–Kasper polyhedron; silicide