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Li 4 Ge 2 B as a new derivative of the Mo 2 B 5 and Li 5 Sn 2 structure types
Author(s) -
Pavlyuk Volodymyr,
Ciesielski Wojciech,
Rozdzynska-Kielbik Beata,
Dmytriv Grygoriy,
Ehrenberg Helmut
Publication year - 2016
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229616009384
Subject(s) - dodecahedron , intermetallic , crystallography , ternary operation , lithium (medication) , electronic structure , group (periodic table) , tin , space group , crystal structure , structure type , chemistry , main group element , materials science , x ray crystallography , physics , computational chemistry , transition metal , diffraction , programming language , endocrinology , catalysis , medicine , biochemistry , organic chemistry , alloy , computer science , optics
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, Li 4 Ge 2 B, exhibits a new structure type, in the noncentrosymmetric space group R 3 m , in which all the Li, Ge and B atoms occupy sites with 3 m symmetry. The title structure is closely related to the Mo 2 B 5 and Li 5 Sn 2 structure types, which crystallize in the centrosymmetric space group R m . 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.