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Bertschler, Eva-Maria; Niklaus, Robin; Schnick, Wolfgang (2017): Li12P3N9 with Non-Condensed [P3N9](12-)-Rings and its High-Pressure Polymorph Li4PN3 with Infinite Chains of PN4-Tetrahedra. In: Chemistry-A European Journal, Vol. 23, No. 40: pp. 9592-9599
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Abstract

Li12P3N9 was synthesized by solid-state reaction of Li3N and P3N5 at 790 degrees C. It is made up of non-condensed [P3N9](12-) dreier-rings of PN4-tetrahedra. The corresponding high-pressure polymorph, Li4PN3, was synthesized under high-pressure/high-temperature conditions from Li12P3N9 or LiPN2 and Li7PN4 at 6 or 7 GPa, respectively, using the multi-anvil technique. Li4PN3 is the first lithium catena-nitridophosphate and contains PN3 zweier-chains of corner sharing PN4-tetrahedra. To confirm the structure elucidated from single-crystal X-ray data, Rietveld refinement, Li-6, Li-7, and P-31 solid-state NMR spectroscopy, FTIR spectroscopy and EDX measurements were carried out. To examine the phase transition of Li12P3N9 to Li4PN3 at 6 GPa and to corroborate the latter as the corresponding high-pressure polymorph, DFT calculations were conducted. Electronic band gap and electron localization function (ELF) calculations were carried out to elucidate the electronic properties and bonding behavior of both polymorphs.