Table 3.

g-tensor principal values and Fermi contacts A_iso(P) and A_iso(O)(mT) of the r-POHC: isolated (M2) vs corner-sharing PO₄ tetrahedra models (M3, M4).

	N	g 1	g 2	g 3	Aiso(31P)	Aiso(17O)
M2	0	2.0160	2.0105	2.0075	4.5	2.8
M3-A	1	2.0147	2.0105	2.0085	4.8	2.6
M3-B	1	2.0157	2.0097	2.0075	4.7	2.7
M4	2	2.0161	2.0093	2.0077	4.5	2.4
EXPT.35		2.0185	2.0115	2.0082	5.0	—
DFT35	0	2.0143	2.0097	2.0071	5.3	1.8

Expt. data and DFT (B3LYP) are taken from Fanciulli et al.³⁵. N is the number of PO₄ tetrahedra which are corner-sharing with the [(O-)₂P(=O)₂]⁻ unit.