Table 1.

Space group, unit cell parameters, average Al−O/P−O bond lengths and Al−O−P angles in experimental[ ²⁶ , ²⁹ ] and DFT‐optimised structures of calcined and hydrated AlPO‐11. For hydrated AlPO‐11, distances from Al atoms to H₂O oxygen atoms are also given.

	Calcined, exp	Calcined, DFT	Hydrated, exp	H2O@Al11, DFT	H2O@Al21, DFT	H2O@Al3, DFT
Space group	$Ima2$	$Ima2$	$Pna{2}_1$	$Pna{2}_1$	$Pna{2}_1$	$P1a1$
a/Å	18.485	19.102	18.056	18.277	19.167	19.676
b/Å	13.533	13.847	13.789	14.074	13.761	13.410
c/Å	8.370	8.692	8.126	8.245	8.299	8.397
V/Å3	2094	2299	2023	2121	2189	2216
d aver(Al−Ofw)/Å	1.669±0.085	1.738±0.008	1.712±0.018	1.770±0.048	1.770±0.051	1.767±0.043
d aver(P−Ofw)/Å	1.519±0.090	1.535±0.005	1.486±0.020	1.542±0.015	1.542±0.014	1.543±0.020
ω aver(Al−Ofw−P)/°	156.4±14.4	160.9±12.6	155.6±11.6	143.9±8.2	145.5±8.0	148.3±10.0
d aver(Al−Ow1)/Å	./.	./.	>3.0	1.969	1.961	1.936/1.909
d aver(Al−Ow2)/Å	./.	./.	>3.0	2.092	2.103	2.158/2.170