. 2022 Jan 1;29(Pt 1):1–10. doi: 10.1107/S1600577521011115

Table 2. DFT calculations of Np—O bond distances (average values in Å) and Debye–Waller factor σ² (Å²) in Np^V and Np^VI hydrated clusters with four and five coordinated water molecules.

	Np—O_yl	σ²	Np—O_wat	σ²
Np^V(H₂O)₄(H₂O)₈ ⁺	1.80	0.0014	2.47	0.0048
Np^V(H₂O)₅(H₂O)₁₀ ⁺	1.82	0.0016	2.51	0.0068
Np^VI(H₂O)₄(H₂O)₈ ²⁺	1.73	0.0012	2.32	0.0033
Np^VI(H₂O)₅(H₂O)₁₀ ²⁺	1.73	0.0013	2.42	0.0050

Table 2. DFT calculations of Np—O bond distances (average values in Å) and Debye–Waller factor σ2 (Å2) in NpV and NpVI hydrated clusters with four and five coordinated water mol­ecules.