Extended Data Table 1 Selected bond metrics for An5+ and An4+ species (An = Np, U)

From: A tetrahedral neptunium(V) complex

Bonds

Distance (Å) / Angle (°)

1-Ua

1-Np

2-Np

Np-Cl

Exp.

Theor.

Exp.

Theor.

Exp.

Theor.

Exp.

Theor.

An–N

2.101(5)

2.094

2.085(16)

2.085

2.133(18)

2.119

2.000(1)

1.968

An–N(H)

    

2.390(7)

2.434

2.445(1)

2.442

P=N

1.565(12)

1.581

1.569(7)

1.582

1.557(4)

1.573

1.592(1)

1.595

P=N(H)

    

1.582(7)

1.613

1.592(1)

1.596

P–Npyrr

1.662(14)

1.679

1.667(11)

1.679

1.654(11)

1.679

1.632(9)

1.665

N–An–N/τ4

109(3)/0.95

109.5/0.99

109(2)/0.96

109.5/0.95

109(5)/0.93

109.3/0.93

177.03(5) / 91.06(5)b

178.3 / 90.8b

An–N=P

168(6)

175.5

166(4)

175.9

156(7)

171.5

157.06(8)

154.3

An–N(H)=P

    

140.2(3)

146.1

147.13(8)

143.9

  1. aReported in reference13.
  2. bThese values correspond to the two unique N–Np–N angles in Np-Cl.
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