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. 2021 Feb 15;12(12):4599–4622. doi: 10.1039/d0sc06028c

Lewis acid strengths (Sa) and bond-valence parameters (Ro, B) for cations bonded to N3−.

Ion No. of coordination polyhedra Average observed coordination numberb S a (v.u.) Std. dev. on Sa R o (Å) B (Å) RMSD (v.u.) Method of derivation (1-CN ions)c
aH+ 30 0.935 0.572 0.032
Li+ 83 3.63 (6) 0.275 (4) 0.070 1.713 0.312 0.111
Be2+ 2 3.5 (2) 0.57 (3) 0.08 1.537 0.301 0
B3+ 51 2.43 (6) 1.24 (3) 0.33 1.467 0.321 0.079
C4+ 270 2.76 (2) 1.45 (1) 0.22 1.401 0.261 0.094
N5+ 6 2 2.5 1.51 0.345 0.027
Na+ 74 5.29 (6) 0.189 (2) 0.027 1.62 0.546 0.098
Mg2+ 7 4 0.5 1.83 0.37 0.252
Al3+ 11 4.20 (9) 0.71 (2) 0.10 1.772 0.413 0.187
Si4+ 58 4.02 (1) 0.995 (2) 0.036 1.742 0.422 0.175 3
P5+ 80 4 1.25 1.72 0.414 0.307
S4+ 10 2 2 1.781 0.328 0.081 2
S6+ 46 1.731 0.366 0.075
K+ 67 6.46 (9) 0.155 (2) 0.028 1.892 0.543 0.122
Ca2+ 43 5.13 (7) 0.390 (5) 0.074 2.114 0.435 0.214
V2+ 1 6 1/3 1.779 0.405 — 1
V3+ 2 4.5 (5) 0.67 (7) 0.22 1.815 0.33 0
V5+ 1 4 1.25 1.93 0.399 — 2
Cr2+ 1 6 1/3 1.816 0.372 — 1
Cr3+ 26 5.8 (1) 0.522 (9) 0.075 1.796 0.403 0.061
Cr5+ 1 4 1.25 1.844 0.399 — 2
Cr6+ 2 4 1.5 1.924 0.399 0.075 2
Mn2+ 25 5.3 (1) 0.377 (9) 0.064 1.874 0.328 0.141
Mn3+ 3 3 1 1.759 0.399 0.124 2
Mn5+ 2 4 1.25 1.906 0.399 0.063 2
Fe2+ 15 5.2 (2) 0.39 (1) 0.10 1.719 0.427 0.084
Fe3+ 3 4.3 (3) 0.69 (6) 0.20 1.74 0.687 0.059
Co+ 1 2 0.5 1.472 0.399 — 2
Co2+ 9 4.7 (2) 0.429 (1) 0.09 1.626 0.485 0.049
Co3+ 66 6 0.5 1.686 0.399 0.062 2
Ni2+ 19 4.6 (1) 0.44 (1) 0.09 1.611 0.457 0.054
Cu+ 9 2.2 (1) 0.45 (3) 0.13 1.539 0.399 0.2 2
Cu2+ 17 5.5 (2) 0.36 (1) 0.06 1.577 0.515 0.129
Zn2+ 29 3.85 (7) 0.51 (1) 0.10 1.792 0.293 0.264
Ga3+ 4 4.5 (2) 0.67 (3) 0.13 1.858 0.318 0.164
Ge4+ 2 1.891 0.422 0.014 3
Se6+ 2 1.945 0.422 0.067 3
Rb+ 29 7.7 (1) 0.130 (2) 0.023 1.914 0.639 0.039
Sr2+ 32 5.8 (2) 0.35 (1) 0.12 2.269 0.441 0.215
Y3+ 5 6 0.5 2.114 0.399 0.055 2
Nb5+ 12 4.3 (1) 1.15 (3) 0.20 2.052 0.404 0.057
Mo6+ 13 4 1.5 1.97 0.265 0.129
Ru3+ 8 6 0.5 1.816 0.399 0.02 2
Rh3+ 5 6 0.5 1.795 0.399 0.023 2
Pd2+ 5 4 0.5 1.767 0.399 0.033 2
Ag+ 18 2.5 (1) 0.41 (2) 0.12 1.926 0.277 0.089
Cd2+ 8 6 1/3 1.889 0.399 0.048 2
Sn2+ 1 3 2/3 1.965 0.438 — 2
Sn4+ 4 6 2/3 2 0.438 0.003 2
Cs+ 24 9.5 (1) 0.106 (1) 0.021 1.979 0.67 0.077
Ba2+ 53 6.68 (9) 0.299 (4) 0.067 2.432 0.405 0.171
La3+ 21 8.00 (0.08) 0.375 (4) 0.037 2.177 0.52 0.192
Ce3+ 11 8.40 (8) 0.357 (3) 0.021 2.162 0.469 0.157 2
Ce4+ 1 6 2/3 2.237 0.469 — 2
Pr3+ 3 7 3/7 2.129 0.469 0.183 2
Nd3+ 8 6.7 (2) 0.45 (1) 0.06 2.051 0.555 0.256
Sm3+ 7 7 3/7 2.042 0.469 0.119 2
Eu2+ 5 8.4 (4) 0.24 (1) 0.07 1.952 0.587 0.089
Eu3+ 3 6 0.5 2.238 0.275 0.279
Gd3+ 2 2.064 0.38 0.017
Tb3+ 3 2.042 0.415 0.019
Dy3+ 1 1.978 0.469 — 2
Ho3+ 2 6 0.5 2.097 0.391 0.25 1
Er3+ 4 6 0.5 2.057 0.498 0.138
Yb3+ 3 6.3 (1) 0.474 (8) 0.035 1.928 0.584 0.19
Lu3+ 1 6 0.5 1.966 0.487 — 1
Hf4+ 1 8 0.5 2.023 0.399 — 2
Ta5+ 5 4 1.25 2.047 0.399 0.038 2
W6+ 27 4 1.5 2.026 0.399 0.089 2
Pt2+ 15 4 0.5 1.817 0.351 0.063
Au+ 2 2 0.5 1.743 0.399 0.187 2
Tl+ 8 6.88 (8) 0.145 (2) 0.013 2.114 0.493 0.03
Pb2+ 2 6.0 (3) 0.33 (2) 0.06 2.058 0.529 0
Bi3+ 3 2.066 0.438 0.018 2
U4+ 1 8 0.5 2.129 0.422 — 3
U6+ 2 2.035 0.422 0.053 3
Mean RMSD n ≥ 10 0.122
Mean RMSD weighted by number of CP 0.120
a

Neutron-diffraction data.

b

Data from mixed-anion coordination polyhedra are omitted in the calculation of AOCN and Sa; more detail on these data are given in Table 2.

c

1: Ro fixed to predicted value, 2: B fixed to family average, 3: B fixed to 0.399 Å.