title: Li4Ge2B as a new derivative of the Mo2B5 and Li5Sn2 structure types.
abstract: Binary and multicomponent intermetallic compounds based on lithium and p-elements of Groups III-V of the Periodic Table are useful as modern electrode materials in lithium-ion batteries. However, the interactions between the components in the Li-Ge-B ternary system have not been reported. The structure of tetralithium digermanium boride, Li4Ge2B, exhibits a new structure type, in the noncentrosymmetric space group R3m, in which all the Li, Ge and B atoms occupy sites with 3m symmetry. The title structure is closely related to the Mo2B5 and Li5Sn2 structure types, which crystallize in the centrosymmetric space group R-3m. All the atoms in the title structure are coordinated by rhombic dodecahedra (coordination number = 14), similar to the atoms in related structures. According to electronic structure calculations using the tight-binding-linear muffin-tin orbital-atomic spheres approximation (TB-LMTO-ASA) method, strong covalent Ge-Ge and Ge-B interactions were established.
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
authors.affiliation: Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Ciesielski
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: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine.
authors.forename: Grygoriy
authors.initials: G
authors.lastname: Dmytriv
authors.affiliation: Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Helmut
authors.initials: H
authors.lastname: Ehrenberg
keywords: crystal structure; electrode materials; electronic structure calculations; intermetallic compounds; strong covalent Ge—Ge and Ge—B interactions; tetralithium digermanium boride