Abstract
AbstractSn6[P12N24] was synthesized from Sn and HPN2 at 820 °C in an evacuated silica glass ampoule. According to powder X‐ray diffraction investigations and Rietveld refinement [space group I$\bar {4}$3m (no. 217), a = 8.2882(2) Å, RP = 0.03645, wRP = 0.04613], Sn6[P12N24] crystallizes with a sodalite‐type structure with a reduced occupation factor of 3/4 for the Sn atom at Wyckoff site 8c and an empty Wyckoff site 2a at the center of the β‐cages. The structural results are further corroborated by energy‐dispersive X‐ray spectroscopy (EDX) analyses, solid‐state NMR spectroscopy, and theoretical investigations (DFT), including density of states (DOS), energy/volume, and electron localization (ELF) calculations. The 119Sn Mössbauer spectrum shows a single, quadrupole‐split signal for SnII at an isomer shift of 3.05 mm/s. In addition to SiPN3 with a defective wurtzite type of structure, the nitridophosphate sodalite Sn6[P12N24] represents the second ternary nitridophosphate containing only p‐block elements.
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