For quaternary metal thiophosphates, NaNb2PS10, AgNb2PS10, Au0.5Nb2PS10, and NaSmP2S6,
the principal elements of the 31P NMR chemical shielding tensor (δ11, δ22, and δ33) are acquired
from the nonlinear least-squares fitting the static powder patterns and MAS spectra. Isotropic
chemical shift (δiso) and chemical shielding anisotropy (Δδ) have been employed to correlate
with the X-ray crystallographic data, the average (P−S) bond length and the average (S−P−S) bond angle deviation from 109.5°, respectively, at the tetrahedrally coordinated
phosphorus atoms. On the basis of these successful correlations, the charge transfer from
Na, Ag, and Au metals to the (P−S) ligand is discussed and complemented by the band-structure calculation.
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