Abstract
The lithium–germanium materials system has potential uses in lithium-ion battery devices. An ab initio genetic algorithm search of the system identifies a previously unreported member of the lithium–germanium binary phase diagram with composition Li5Ge2 and space group R3¯m (166) that is stabilized by a Zintl mechanism. We describe the structure of this new phase, investigate its mechanical and electronic properties, and discuss its relationship to other members of the lithium–germanium binary phase diagram.
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