title: The Ce2Li0.39Ni1.61Si2 structure as a new derivative of the AlB2 family.
abstract: A new quaternary dicerium lithium/nickel disilicide, Ce2Li0.39Ni1.61Si2, crystallizes as a new structure type of intermetallic compounds closely related to the AlB2 family. The crystal-chemical interrelationships between parent AlB2-type, BaLiSi, ZrBeSi and the title compound are discussed using the Bärnighausen formalism. Two Ce atoms occupy sites of 3m. symmetry. The remainder, i.e. Ni, mixed Ni/Li and Si atoms, occupy sites of -6m2 symmetry. The environment of the Ce atom is an 18-vertex polyhedron and the Ni, Ni/Li and Si atoms are enclosed in tricapped trigonal prisms. The title structure can be assigned to class No. 10 (trigonal prism and its derivatives) according to the Krypyakevich classification scheme [Krypyakevich (1977). In Structure Types of Intermetallic Compounds. Moscow: Nauka]. The electronic structure of the title compound was calculated using the tight-binding linear muffin-tin orbital method in the atomic spheres approximation (TB-LMTO-ASA). Metallic bonding is dominant in this compound. The strongest interactions are Ni-Si and Ce-Si.
authors.affiliation: Ivano-Frankivsk National Medical University, Department of Chemistry, Galytska 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: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
mesh_terms: D018360:Crystallography, X-Ray; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D011789:Quantum Theory; D012828:Silicones / Q000737:chemistry*
chemical_list: D012828:Silicones; D009532:Nickel; D008094:Lithium
keywords: Bärnighausen formalism; Krypyakevich classification scheme; TB-LMTO-ASA method; computational chemistry; crystal structure; electronic density of states; inorganics and minerals; metallic bonding; quaternary intermetallic dicerium lithium/nickel disilicide