Li47B3P14N42, the first lithium nitridoborophosphate, is synthesized by two different routes using a Li3N flux enabling a complete structure determination by single-crystal X-ray diffraction data. Li47B3P14N42 comprises three different complex anions: a cyclic P3N9(12-), an adamantane-like P4N10(10-), and the novel anion P3B3N13(15-). P3B3N13(15-) is the first species with condensed B/N and P/N substructures. Rietveld refinement, Li-6, Li-7, B-11, and P-31 solid-state NMR spectroscopy, FTIR spectroscopy, EDX measurements, and elemental analyses correspond well with the structure model from single-crystal XRD. To confirm the mobility of Li+ ions, their possible migration pathways were evaluated and the temperature-dependent conductivity was determined by impedance spectroscopy. With the Li3N flux route we gained access to a new class of lithium nitridoborophosphates, which could have a great potential for unprecedented anion topologies with interesting properties.
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