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Sn 6 [P 12 N 24 ] – A Sodalite‐Type Nitridophosphate
Author(s) -
Pucher Florian J.,
Frhr. von Schirnding Constantin,
Hummel Franziska,
Celinski Vinicius R.,
Schmedt auf der Günne Jörn,
Gerke Birgit,
Pöttgen Rainer,
Schnick Wolfgang
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201403040
Subject(s) - sodalite , chemistry , crystallography , mössbauer spectroscopy , rietveld refinement , wurtzite crystal structure , chalcogen , ampoule , spectroscopy , crystal structure , quadrupole splitting , zeolite , hexagonal crystal system , biochemistry , physics , quantum mechanics , catalysis
Sn 6 [P 12 N 24 ] was synthesized from Sn and HPN 2 at 820 °C in an evacuated silica glass ampoule. According to powder X‐ray diffraction investigations and Rietveld refinement [space group I $\bar {4}$ 3 m (no. 217), a = 8.2882(2) Å, R P = 0.03645, wR P = 0.04613], Sn 6 [P 12 N 24 ] crystallizes with a sodalite‐type structure with a reduced occupation factor of 3/4 for the Sn atom at Wyckoff site 8 c and an empty Wyckoff site 2 a 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 119 Sn Mössbauer spectrum shows a single, quadrupole‐split signal for Sn II at an isomer shift of 3.05 mm/s. In addition to SiPN 3 with a defective wurtzite type of structure, the nitridophosphate sodalite Sn 6 [P 12 N 24 ] represents the second ternary nitridophosphate containing only p‐block elements.